Proper utilization of DFT in graphene-based polymer composites for materials in EMI SE presents the potential of taking this niche to unprecedented heights within the next decades. The application of this system in graphene-based composites by researchers, along with their performance, is reviewed.The improvement in current materials science has prompted a developing need to capture the peculiarities that determine the properties of materials and how they are processed on an atomistic level. Quantum mechanics laws control the interface among atoms and electrons; thus, exact and proficient techniques for fixing the major quantum-mechanical conditions for complex many-particle, many-electron frameworks should be created. Density functional theory (DFT) marks an unequivocal advance in these endeavours. DFT has had a rapid influence on quintessential and industrial research during the last decade. The DFT system describes periodic structural systems of 2D or 3D electronics with the utilization of Bloch’s theorem in the direction of Kohn–Sham wavefunctions for the significant facilitation of these schemes. This article introduces and discusses the infinite systems modelling approach required for graphene-based polymer composites or their hybrids. Aiming to understand electronic structure computations as per physics, the impressions of band structures and atomic structure envisioned along with orbital predicted density states are beneficial. Convergence facets coupled with the basic functions number and the  Within recent decades, computer-based simulations founded upon the quantum-mechanical portrayal of the relationships between atomic nuclei along with its electrons has presented an increasing number of vital effects on material chemistry/physics and other scientific niches, currently not only in critical thought but additionally aimed at technological innovations ,7,8,9,10Effective algorithms developed for resolving Kohn–Sham mathematical models are nowadays carried out in an increasing number of erudite codes, enhancing DFT technique usage. Innovative doorways are opening in groundbreaking research in materials throughout chemistry, physics, materials science, nanoscience/nanotechnology, and other niches like biology and earth sciences. This improvement is not academically constrained, seeing as the DFT approach also uses software in many specific industrial research niches. Progress in DFT usage is so rapid that many modern purposes could not have been accomplished three years ago or considered five years earlier.Evident improvement in current materials chemistry/physics resulted in increasing demand for apprehending the observable fact defining the characteristics and processes of the material atomistically ,12,13. Qk-points to be treated as low as conceivable, and the most effective decision of uncommon k-points was the major subject of these prior works.The concept of the electronic structure was founded upon 3D periodic objects among other primary systems. The associate electronic band structural conception scopes came in the decades after quantum physics was discovered and initial instances may be seen within Sommerfeld. The nuclear physicist (1933), Isopod 1934) et al. nearly half a century ago found the overall electrons’ energy associated nuclei in a crystalline solid basic to be a focus of theoretical studies: summing up across the reciprocal region (k-space) is needed. Hence, in the Seventies, various articles concerning k-space sampling were revealed  et al. n,6,7. Givk-points/Å−3 k-point density is usually essential. Likewise, primarily machine learning-based approaches are used for the k-point grids selection that is most fitted for the matter at hand. One other innovation driving issue within the k-point sampling niche is that the curiosity in bulk materials’ unique properties, especially within electronic transport, magnetism as well as topological material states niches, has caused adaptively enhanced systems. At the same time, the overall energy may be an amount whose variation is with regard to small deviations within the charge density (CD), and so is computationally strong, that its utilization is cited higher than needing the resolution of a satisfactory architecture within the Brillouin zone so as to get a correct description of the properties of interest.Meanwhile, this data found its approach into textbooks. For instance, a fascinated reader might check it out in chapter four of Martin (2004) . ConsideThis review projects the necessity of DFT utilization in polymer–graphene composites systems design and fabrication for EMI shielding applications. Although we tend to limit ourselves to DFT calculations during this review, a first periodic systems treatment employing quantum chemistry wavefunction strategies is another possible result of any errors arising from density functional approximation. Lately, the DFT technique has drawn attention, reportedly attaining vital development . AssertiIn particular, with reference to other niches innovative utilization of DFT for novel graphene-based polymeric materials as per available literature, the key element of originality of the present article is to have highlighted the prospect of DFT utilization in the design/engineering of novel graphene-based polymeric materials for EMI shielding application and other technological advancements.In order to develop and assess DFT techniques, a finite basis set is typically adopted. DFT codes utilize plane-waves and/or atomic-orbital form basis sets (BS) in DFT estimations. On the whole, the problem of the dependency of DFT calculations on a basis set is ignored by many users of DFT: this should not be done. The influence of basis sets on the outcome of DFT calculations has been reported . In geneA group of authors in their studies observed that, with respect to the diverse properties scrutinized, such as energies as well as gradients, the Pople basis sets are suggested . They obThus, it is most likely not critical to arrive at the premise put forth line when growing new density functionals since the generally DFT error is more significant. BS created for DFT techniques may lighten this issue; however, the issue remains regarding which functional is used . A similR lattice points fulfill the expression:The periodic orientation of atoms in crystal form is mathematically delineated by its least periodic component, the component, as well as the lattice of points invariant below transformations. The n1; n2; n3 represent (+ve or −ve) integers. a1, a2, a3 lattice vectors traverse the 3D building block with volume Ω. The building block could also be occupied by one or many atomic entities; within the last case, the crystallographer’s decision is that of the locations of the atomic entities inside the building block on the  basis. The building blocks potential shapes are a measure restricted by the concerns that the unit cell periodic recurrences should be space-filling, meaning there are not any voids/overlaps. The delineated lattices with Equation (1) satisfy these conditions referred to as Bravais lattices. Thus, Considering some lattice space, it should normally be the case that separate pattern symmetries shaped with entire atoms  are harmonious with the permanence underneath conversions specified with Bravais lattice , with the exclusion of unit cells of, for example, icosahedra and/or dodecahedra. Nevertheless, it should encompass lesser symmetry compared to a Bravais lattice. In fact, this ends up in a better crystal structures classification .ψ(r) could be delineated by real-space vectors algebra, for instance,Considered among the mathematical niche for the group theory is the crystal symmetry, where the relevant groups (defined as purpose teams and space units) consist of a finite range of N group symmetry operations. Concerning a given cluster, its crystallographic teams should be shut underneath the insertion of any combined or amalgamated operations, wherever the combinations suggest that the sequent use of two separate symmetry operations  after each other. Underneath the term crystallographic purpose group, one addresses a precise assortment of separate symmetry operations, like reflections or rotations, in the computed logic which maps (no less than) the single purpose of the crystal lattice (which is taken into account as infinite in this regard) onto itself, whereas the other lattice purpose could also be epitomized against a dissimilar lattice purpose. The idea of the purpose cluster will not develop with respect to transformations; if we have a tendency to need the crystal, in addition to permanence underneath the purpose cluster processes, to conform to translational symmetries underneath nearly symmetrical processes TRn, as we attain the (richer) idea of a Bravais lattice. The whole Bravais lattices (BL) comprising an equivalent set of separate symmetries, i.e., having the same purpose cluster, are said to belong to an equivalent crystal system. An example is the blocky crystal system that contains the straightforward cubic, body-centered blocky (bcc) and face-cantered blocky BL. The purpose cluster, however, could also be reduced to a subgroup if the idea is less symmetrical than the BL itself. The overall range of purpose teams is thus higher or equal to the amount of BL. The conceptual cluster symmetry processes actions on associate degree electronic wave perform r electron position is moved or altered by the nR lattice vector. With regards to rotation/reflection, the operational symmetry is denoted by the matrix Gα, like,Conversely, the In the event of a crystal possessing a specified symmetry, the equivalent operational symmetry working on the wavefunction alters it by zero across a part problem,nψ and αψ the operational symmetry cited to this point, also known as symmorphic operational symmetry, consists of renditions, reflections, as well as rotations that have the property in common such that every solitary one of them exits the crystal (to be unbounded as well as infinite) indifferently. We will expect instances wherever the crystal is left indifferent solely via a particular symmorphic operational symmetry amalgamation. Two instances of these doubtful non-symmorphic symmetry operations are area units that glide the plane. The concerned crystal remains indifferent exclusively beneath an amalgamated reflection along with a translation, usually via a segment of the occupied lattice vector as well as the secured axis. The crystal remains indifferent exclusively under an amalgamated revolution as well as translation, usually via a tiny proportion of the comprehensive lattice vector. Through the existence or non-existence of these non-symmorphic symmetries, the categorization theme for the crystals is created by even a lot of various others instead of the purpose teams solely. Thus, the symmetries of the crystal, as well as the non-symmorphic symmetries, should eventually be delineated via the crystallographical dynasty teams. The predominant significance of the quantum mechanics symmetry is eminent. With respect to its applicability to crystals, it entails that the crystals’ Hamiltonian attenuates together with all cluster point parts. Throughout this perspective, the cluster parts area unit is described by operators upon the Hilbert space. Accordingly, the Hamiltons’ operator eigenfunctions have specific characteristics in relation to the appliance of operational symmetry.For rational and irrational numbers This theory specifically allows us to think about translational operations symmetry . Even thOne other corresponding mathematic approach for affirming this prerequisite is that the wave function is mandated to comprise of a lattice-periodic factor In reality, the i, j, k) =  permutations.The two The vol. of the factual-space unit cell, Ω = |k-points contained by the primary BZ. With regard to a finite crystal, the quantity of terms stipulated for amalgamation across equals its unit cells quantity matching the sufficient test group, as we habitually express the BZ integration seeing the substantial total and the integral are measured interchangeably. So far, nothing would be gained in terms of procedural savings. Nonetheless, considering the fact that the wave function lattice-periodic half Rm = ,In DFT, the whole energy of associate degree atoms, molecules, or their collection is acquired via the tallying of influences from all its electrons. Owing to the effectual single-particle portrayal presented in the Kohn–Sham mathematical model coupled with Bloch’s proposition, the whole crystal energy is often computed from the DFT-derived codes being utilized additionally symmetrize the CD as well as atoms generated forces as the case may be. The generated results are of importance: the symmetry could not be explored if we desire to examine relaxations arising from symmetry-breakage of the atoms beginning from associate “perfect” cruciate assembly, during this instance, the majority of the codes offer am associate choice to manually throw away the symmetrization (with the consequence of considerably increased machine required resources). Hence, these forces do not seem to be symmetrized along with the numerical misestimation is decent to move the scheme from a cruciate initial point to the symmetry-breaking phase. In early process work, once memory devices were the main restraint, the main emphasis was on associate degree economic alternative of k-points around the With reference to the plainest instance, we may determine the BZ integral using the integrand, referred to as the Baldereschi function . Howeverresolved . We mustThe expression, m scheme  was acqum scheme  being a xc[n]E symbolizes the exchange-correlation functional. The K.E (kinetic energy) of the system of non-interrelating particulate matter is denoted as in the next equation.Where Φ  = Φ (rN) is a single Slater determinant built outside δE [n]/δn = 0. From this state and sδT /δn = − vKS, the Kohn–Sham potential appearance in Equation (13) must gratify;The systems’ ground state is determined via the minimization of the entire energy functional (as in Equation (1)). As per Hohenberg and Kohn , the elejf(r1), jf(r2), unfolding the interaction of two entities/particles within the same state. Adopting the Hartree term in regard to a singular-electron system evidently reveals the SI problem, including a particle in an assumed state interacting with itself in that state, explicitly in practice not remunerated by the xcE[n] have assisted in revealing the true state of matters: approximate terms can be premeditated to produce satisfactory approximations to recognized results on a case-by-case basis, even in extensive modules of systems and properties; nonetheless, none can be revealed prior to placate the fundamental prerequisite of the second Hohenberg–Kohn theorem, that is that any estimated handling of the energy functional ought to produce a higher bound to the precise value of the ground form energy in the full expression of the equivalent Schrodinger equation. Let us say the adoption of an assumed As previously highlighted in the main article by Hohenberg and Kohn , the stan, instead of its product(s):Quantum mechanically precise representation of the C.E is stated with regards to the density pair, Here, the density pair is gotten by integrating the anti-symmetric, iσif (r) represents filled states/orbitals: that is, the is denotes the spin index of the precise orbital. The non-interfacing pair of density could break into two fragments; where its role in the Hartree classical term as well as the exchange portion, Evidently, the equivalent C.E is identity-interfacing free. With regard to the Kohn–Sham theorem, defined using single Slater determining factor, the non-intermingling density pair (signified as s subscript) is expressed thus:The C.E non-interacting expression is thus:The C.E non-interacting in the Kohn–Sham scheme, by creating free self-interaction, can be attained by substituting the traditional Hartree energy (Equation (4)) by quantum mechanical expression (Equation (22)); the energy functional (Equation (1)) is as follows:This The responsibility is afterward to calculate the functional derivatives in regard to the density. The correlation functional form is largely unfamiliar, such that rough calculations are performed. Hence, we focus on the resolution/estimation of the functional derivative for non-interacting C.E. Considering the Hartree scheme, the derivative denotes an insignificant challenge since the equation hinges obviously upon its density as well as one acquires the renowned Hartree potential thus:Conversely, the exchange term functional derivative (Equation (11)) is not apparent for the reason that its representation hinges only upon the density implicitly via the reliance of the orbital’s density. One alternative approach adopted thus far in obtaining the derivative in question is the OEP  ,26.jσf (r), that form the density, in its whole along with its orthonormal base set [Of late, a group of researchers suggested a substitute and facile approach for obtaining the exchange potential ,28. The base set ,30, alsoakjσ, represents expansion coefficients along with the equidensity basis elements, Here the k = {k1, k2, k3}. R is well-denoted by standardized integrals across its density, consecutively integrating across its coordinates. For specifics in the Cartesian coordinates, readers are referred to earlier work [The above expression is signified with a collection for endorsed integers ier work .sJ  in regard to the density by substituting the orbitals within the exchange term with its extended forms (Equation (16)) along with using the product rule in obtaining the derivatives.Aimed at calculating the exchange potential, the authors obtain the derivative of 2 and/or sp3 carbons organized in six-grouped rings that could be chemically altered to encompass an assortment of spontaneously active functional spots [Graphene and its materials rGO, or GO (graphene oxide (GO) as well as reduced graphene oxide (rGO)) are 2D  slabs/sheets of spal spots ,34,35,36al spots , meticulal spots  through al spots . GO is tal spots ,38. The al spots , whereasal spots . Graphenal spots . rGO canal spots . rGO is al spots ,40,41.2SH molecules’ structural adsorption upon BeO, ZnO, graphene, as well as Ni-ornamented-graphene were simulated along with geometrical optimization using DFT computations by means of SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) computer coding [2SH molecule adsorption energies interface with BeO, ZnO, pristine graphene, as well as Ni-decorated-graphene surfaces is determined with the use of the following expression [surf) entire energy intermingling with the 2SH. The “ghost” in 2SH molecule position or the slate (nano-sheets’) surface, nevertheless deprived of the atomic potential. The authors deduced that the negative value of The DFT concept in graphene/graphene-based (polymer)composite materials (GPM or GPCM) has been effectively utilized by several researchers globally ,50,51,52r coding . For ther coding ,32. Hencr coding  where thous work . Furtherous work ,43,44. Tous work ; the valous work ,45. The ous work . As per pression ,43,44: as well as circumcoronene (C54H18) along with their corresponding doped-models  at GGA-PBE/DNP. In comparison to diverse structural estimated parameters as well as electronic properties, these models were studied with respect to the electronic density of states (DOS) spectra plotted in order to ascertain visible changes in the electronic characteristics as the size increases. These authors reported that there were no significant variations in structural and electronic character with progression from the smaller model to the higher one. It is found that doping maintains the planarity of the surface but induces comparatively large changes in bond lengths about the doped-atom, thereby resulting in bonds weakening [One other important point with the use of DFT in graphene systems is that DFT calculations can be utilized to study the influence of graphene size/length on its properties ,61. In tsp2 hybridization amid one 2s orbital along with two 2p orbitals results in a trigonal planar architecture, including the creation of tough bonds between the atomic carbon entities that are 1.42 Å apart. The bands possess a fully occupied shell resulting in a profound valence band. The unaltered 2zp orbital, that is at right angles to the planar assembly of the graphene layers, could covalently bind with adjacent C-atoms, which leads to the creation of π bands. Every single 2zp orbital has an additional electron, meaning the π band is half filled. The π and π* bands touch themselves in a solitary position at the Fermi energy (FE) towards the extreme-spot edge of hexagonal graphene’s BZ, as well as nearby to the purported DP; the bands show a direct dispersion and result in perfect Dirac cones. Hence, undoped-graphene is a semi-metal also known as a “zero-gap SCD”. These bands’ linear dispersion results in a quasi-particulate matter having zero mass, also referred to as Dirac fermions.The understanding of the electronic structures and atom projected density state of graphene and/or GPM is very important in determining the application area among different researchers and/or industrialists globally. Graphene is well known as a honeycomb-lattice structured solitary carbon atoms layer having two equivalent atoms crystallographically “C1 and C2” in its elementary unit/elementary cell. Its However, this unique graphene “0 gap” electronic structural architecture results in a few limitations in application in real-life electronic devices. For instance, with a focus on the preparation of real-life transistor, graphene layer having induced energy band gap through using electric field (EF) or by the adjustment of its electronic structural architecture using diverse functionalization approaches including the adoption of diverse substrates that alters graphene’s electronic structure; amalgamation within the graphene structure nitrogen, boron as well as transition-metal atoms; intercalation of predetermined substances beneath graphene grown on diverse substrata/fabrics; deposition of molecules/particulate matter on graphene top, and so on.8H18 (CH3CH2CH2CH(CH3)CH2CH2CH3) organic compound to model the chemical action of the polyethylene molecule on the series of graphene sheet surfaces. Their model was mainly focused on the simulation of the C–H bond-breaking behavior of C8H18 by the catalytic action of a series of graphene sheets along with the local interface among them, which could successfully reveal the core interface amongst the XLPE and graphene sheet reinforcing-fillers within the real-physical challenge [Authors  studied hallenge . In anothallenge , adoptedhallenge ; along whallenge . They prhallenge .α”  adsorbs onto graphene surfaces; like physisorption of the polymeric matrix without altering the intrinsic properties of both materials. Another possibility is the chemisorption of the polymer matrix (PPy) created via the innovative bonds with graphene-based C-atoms. While the 3rd involves a reaction where new products are formed. The physisorption of PPy onto graphene surfaces normally happens at room as well as lower temperatures, although the remaining two scenarios involve elevated temperatures . Consequently, on average, the thermodynamics unveiling the correlation amongst graphene electronic structure with PPy physisorption states provides means for enhancing the stability of the composite. Özkaya and Blaisten-Barojas established a thorough first-principles technique for defining the energetic stability, electronic structure, as well as the molecular geometry of PPy, adhered onto graphene . They pr authors , that PPDifferent materials are abundant and occur in diverse forms on Earth as an integrated facet of the present-day industrialized society. Among these materials, graphene/carbon-derived systems are very much essential for survival for plants, animals, and human beings. A plane monolayer C-atom tightly crammed into a 2D honeycomb-lattice assembly referred to as “graphene”; a material that acts as the foundational structural block of graphitic materials ,67,68,692 crossbreed/hybrid within every C-molecule resulting in ternary covalent bonds emerging from the orbitals blend of its s, px, as well as py. Such adaptation saves three free electrons. The pz orbital holds this free electron; also this p-orbital rests over the plane and structures the π bond. This pz orbital assumes a huge part in the physical and synthetic properties of graphene. The formation process of graphene can result in different dimensions such as rolling, wrapping up, as well as stacking into 3D graphite, 2D GO/rGO, 1D nanotubes, as well as 0D fullerenes, respectively. This has attracted specialist attention because of its uses in different niches like biomedicals, composite materials, sensors, microelectronics, and so forth; from the time when it originated in the early 2000s [2Vs−1) which further grows its degree for use in SCD electronic gadgets [Adjoining carbon iotas sply 2000s  through  gadgets . Doping as well as adsorption of appropriate contaminant molecules regularly adds to the arrangement of a band gap in gapless graphene. Substitutional doping of heteroatoms or atoms can be alluded to as substance doping bringing about changes in graphene cross-section structures . The poi2) on the ideal and faulty surface of the graphene is investigated [−)–electron interactions with the plane-wave cutoff energy set as 450 eV. They selected a 4 × 4 graphene supercell (32 atoms) slab model with the application of the periodic boundary conditions in all directions [cohE represents the cohesive energy per atom of virgin and/or O doped conformations. totE as well as iE denotes the entire energies of the assembly and/or the discrete elements available within similar supercell correspondingly. Lastly, ni is the number of ith species available in the conformation, while the total number of atoms is n. Spin-polarized computations are then executed to ascertain the magnetic challenges. Hussain and Basit [The band gap tuning of graphene can be effectively achieved by substitutional doping of components like Be-O, Be, B, N, Al, Mg, Br, and O-molecules. The impact of dopant fixation subbed positions, and their effect on mathematical boundaries have been discussed in detail . The adsstigated . These arections . In studrections , for therections ,73. Enerrections . In ordend Basit , found tnd Basit .π orbital interface with graphene. Furthermore, the authors stated that the PDOS demonstrated that the p-orbitals of PPy carbon and nitrogen atoms influenced the bands between −2 and −3 eV, whilst their s-orbitals give rise to the DOS structure revealed between 2 and 4 eV [With regards to graphene-based composites, the graphene-polypyrrole nanocomposite-film band structure has been studied as reported by Özkaya, and Blaisten-Barojas  using DFand 4 eV .It was revealed that overall, the band structural architecture of PPy/graphene nanocomposite film presents the composite as a semi-metal, hence retaining the semimetal properties of graphene even though pristine PPy is well known to be an insulator having a band gap of 3.17 eV . It is pPeriodic boundary conditions (PBC) modeling in polymer composites is of great importance, especially for graphene–polymer composite systems aimed at innovative applications, especially EMI shielding in our case. For graphene systems, we recommend the boundary conditions as per available literature, 3D periodic boundary conditions could be used for two-unit cells along with a four-atom-cluster as well as a 32-atom-cluster ,74,75,76istances .Equation (30) could be represented for the interfacial interaction between graphene and other polymeric materials in DFT calculations by substituting the concerned polymer for PP.The EF created within and around the graphene-based composites of any form affects its electrical and/or magnetic properties and, ultimately, the EMI shielding properties of the material. 2CrO4, GO, as well as g-C3N4, 3D charge density difference graphical plotted for the interfaced materials entities via CGA heterostructure was utilized [−(s) are firstly amassed within the g-C3N4, whereas they are depleted in the Ag2CrO4, signifying that the interface developed an IEF . At that point, the e−(s) amassed in g-C3N4 drifted to the GO, further extricating e−-hole pairs. Also, the planar average CD difference conformed to the CGA heterojunction, and substantial deviations in the CD variance at the composite interface were observed due to the IEF between Ag2CrO4, GO, and g-C3N4 [ρ was an indication of e− build-up or depletion, as the direction of IEF could be identified by calculating the difference observed. They also established that the e−(s) were inclined to transcend from Ag2CrO4 to g-C3N4 about the CA interface, even though they were apt to move from g-C3N4 to GO at the interface between CG [− transmission mechanism base Z-scheme heterostructure will significantly enhance e−-hole pairs separation ability, resulting in heightening of the PEC property performance, it is envisaged that a similar phenomenon will occur in other GO–metal oxide composites. If this phenomenon can be substantiated, then such composites are envisaged to be potential candidates for EMI shielding and other advanced applications. In combination with DFT results, the probable charge transfer course of the CGA altered electrode using irradiation was established [−(s) within the conduction band (CB) of Ag2CrO4 flow to the valence band (VB) of g-C3N4. Furthermore, they established in their study that, the −0.49 eV e−(s) potential of GO is less than that of g-C3N4; hence it is thermodynamically useful for photogenerated e−(s) transfer to GO, from the CB of g-C3N4 [The influence of the EF on the resultant properties of ZnO@graphene nanocomposites with the help of DFT has been reported by Geng et al. . Aimed autilized . These ad g-C3N4 . These rtween CG . Based oablished . The resf g-C3N4 .It is important to highlight that an exchange can be treated precisely when surrounded by the optimized potential technique. With regards to atoms and atomic ions, the DFT technique could be adopted to enhance the mathematically rather elaborate approach as estimated by Krieger et al. . Table 1Looking at the correlation, with respect to Gross and co-workers , the corConversely, in the density functional concept, the correlated energy is gotten by injecting the precise base-state density into the correlation functional  have a tendency to fasten less, whereas manifoldly bonded molecules, like By use of the DFT technique, the correlation functional as per Lee–Yang–Parr , in combIt is known through DFT that the Becke–Perdew approximation is a development over the local density approximation, particularly in the case of single bonds . HoweverAgain, with DFT, the Becke–Roussel exchange functional in combination with the correlation functional of Perdew results in enhanced geometries for many molecules .Within the last decade, a novel category of hybridized DFT  techniques have been projected; its plainest form comprises of exchange-correlation energy, thus: −1), and the barrier heights to the reaction are enhanced [This parameter a is calculated by matching it with the thermochemically derived experimental data, as meticulously founded by Görling and Levy . These aenhanced .N4/N3, those in the Kohn–Sham model like N3. However, within DFT, in principle, it is possible to work out linearly scaled schemes for molecules and their composites [Enormous molecules like those of interest to biologists can be handled with DFT, although in the Hartree–Fock technique, the costs of computation rise as mposites . The reaDFT has made it possible for large-scale mathematical computation of molecules and solids in graphene-based composite materials in EMI shielding applications and others.DFT calculations have been utilized to investigate the interfacial architecture and properties of ZnO layers coated graphene subjected to the influence of outward EFs: the authors used three categories of structures, pristine graphene (P-G), graphene having a single-vacancy (V-G) as well as graphene with epoxy (O-G) to represent the surface morphology of the graphene having defects as well as GO . The geoThe application of graphene-based composites/nanocomposites for diverse materials, especially, metal oxide@graphene, conducting polymer@graphene, etc. composites, and analysis of their potential in EMI shielding still has a great potential.ρ without taking care of individualized electrons where a specific electron is considered to non-physically self-interact. Even though significant attempts have been made toward realizing improved performance upon numerous molecules/molecular sets, a significant extent of error is still linked with modern-day functionals in facile techniques. Functional collapse for infinitely overextended H2+ and infinitely overextended H2 within graphene-based structures is amongst the essential constraints in the contemporary electronic architectural scheme. Hence, constant improvements are compulsory to realize the appropriate explanation of the robust relationship, energy gap, and so forth.To date, the DFT technique has been posed/faced with several unresolved problems: Although DFT has turned out to be a widespread technique in several branches of material science, organic/inorganic chemistry, conventional DFT is not devoid of challenges ,96,97. SFirstly, current theoretical simulations using DFT cannot effectively reveal the temperature change influence upon the properties of analyzed materials. For instance, DFT is not able to forecast the precise state of insulating for transition metal oxides . Also, HSecondly, up-to-date theoretical simulations are generally executed to make known the inherent character of a chosen material. The struggle has thus far been confined to evolving algorithms aimed at simulating realistic reaction settings, like surfaces that are charged along with solvent environments. Sooner or later, innovative algorithms should be established, making hypothetical simulations having greater accuracy; Thirdly, the DFT size for the simulation approach is restricted to nano-scale, making it hard for DFT to deliberate on the entire specification for a given experimental consideration. For instance, the simulation of a bulky metallic atom in a graphene-based (nano)composite is constantly parted into the selected base simulation as well as adjacent to reduce the computational problem. Principally, the Monte Carlo technique is founded upon the feasible accepted form of DFT computation and is expected to be an acceptable resolution towards acquiring mesoscale graphene-based (nano)composite simulations.Fourthly, the fast advancement in computer studies may also encourage a revolutionary growth in theoretical modeling-based research. To accelerate the invention speed for new materials, greater interest ought to be paid to exploring universal descriptors for the residences of a number of materials, such as nanoscale and mesoscale graphene-based (nano)composites. k-points can be utilized to undertake the estimations in the most conservative manner. With regard to metals or their alloys, the precise test group of the Fermi surface is an issue and requires the utilization of compact k-point networks toward guaranteeing a union of the all-out energy per atomic particle to >1 meV. In any event, for straightforward metals or their alloys, there is a bewildering variety when looking at their Fermi surfaces. In this manner, there is as of now no generally acceptable formula accessible for picking k-points that bypasses a condensed Brillouin zone sampling. Besides, for high sampling bulk, the specific area of every k-point, and in this manner, the information about uncommon k-point sets, turns out to be less pertinent. On the off chance that the objective of the computations is the all-out energy, as well as the atomic structure (relaxed), the most effective method for managing the Fermi surface is a widening of the Fermi–Dirac appropriation function. The widening should be picked with the end goal that an adequately large part of all occupation numbers shows partial occupation. The strategies are accessible for extrapolating the absolute energy to the zero limit broadening expanding function, additionally with an exceptionally large number of k-points. The forces on the atomic particles merit unique consideration since they are determined as the subsidiary (derivative) of electronic free energy.Also, with the growing influence of “big data” and high-output computational calculations in materials, physical science, and chemical science, it is essential to assure high precision for accumulated first-principles data within data sets. Therefore, there is new interest in convergence facets of DFT estimations. There is abundant information on the convergence by means of the sampling of reciprocal space from prior work with significantly more restricted computational assets. For SCDs as well as insulators, this information about distinct Again, studies involving magnetic properties of penta-hexa-graphene and their utilization in advanced materials, with proper simulations adopting DFT, are limited or rare ,65. ThisWith the adoption of powerful DFT techniques, achievements are reportedly being attained in the simulation and engineering of graphene-based (polymer)composites/hybrid systems along with other high-performance materials. The amalgamation of DFT computations with experimental findings is an encouraging research path in materials science. Currently, widely used density functional theory codes are ELK , quantum


The complexity of skiing movements urges recreational alpine skiers and competitors to undertake many specific skill trainings not only during the season but also during the off-season using alternative sports. In AS, the role of the outside leg is crucial for successful turn performance. By measuring kinematic and kinetic parameters, we could define whether there is an objective similarity of the role and the movements of the outside leg while performing a turn in AS to those in the most used additional activity, IS. The sample consisted of ten female alpine ski instructors . Overall, 280 turns were analyzed (140 for AS and 140 for IS). For the purposes of this study, the variable sample consisted of 14 variables in total. For the detection of differences between short turn performance in AS and IS, MANOVA was used. The main findings of our study are defined similarities in pressure distribution during IS and AS and noticeable differences in the kinematic parameters of the outside leg between the mentioned activities. Based on the gathered results, recreational alpine skiers should be aware that IS cannot be used for the purpose of AS adoption, but rather as a dry-land additional activity for AS preparation. Alpine skiing (AS) is a specific activity consisting of complex and uncommon movements of the human body . SpecifiIn addition, the edging angle is another important factor that secures the skier’s reliable support on the snow surface. If all of the abovementioned factors are considered, each phase of the turn will be successfully performed without skidding and sliding ,5,6.The outside leg is more exposed to skidding when compared to the inside leg when the steepness of the terrain and applied pressure on both legs are the same. Therefore, the role of the outside leg is especially important in the conditions of very steep and icy terrain. That is the main reason for shifting the pressure predominantly on the outside leg, which is placed further from the projection of the center of mass . In ordeThe complexity of the skiing movements urges alpine ski competitors to perform a large number of specific skills trainings not only during the season but also during the off-season using alternative sports. Those must include similar body positions, relations between body segments, coordination structures, general movements and muscle contractions when compared to the primary activity .One of the most frequently used alternative activity for physical and technical preparation for AS is inline skating (IS) . IS enabComparing the turn execution on roller skates and skis, it can be assumed that alpine skiers can benefit in terms of technical training and physical conditioning by using IS as an additional activity . ResearcIn AS, as already mentioned, the role of the outside leg is considered to be crucial in successful turn performance. The inside leg has the role of a support, while the outside leg mostly controls the direction, duration and speed, and also prevents the skier from skidding by adjusting the edging angle in the turn . ResearcTo objectively identify and compare the roles of the outside leg in IS and AS, it is necessary to determine the joint angles and pressure forces that occur while performing a turn.Combined kinematic and kinetic analysis can provide objective evaluation of the outside leg movements and pressure distributions while skating and skiing. By measuring kinematic and kinetic parameters in this research, we could define whether there is an objective similarity of the role and the movements of the outside leg while performing a turn in IS and AS. The results gained emphasize the function of IS as an additional activity for developing and maintaining technical and physical conditioning outside the skiing season for competitive but also recreational level alpine skiers, who do not have the opportunity to spend a great amount of time on the ski slopes. Therefore, alternative activities are even more necessary to prepare them for their short skiing season.We hypothesized that the short turn execution during AS induces a higher pressure on the outside foot than it does in IS due to the slope steepness. Regarding the pressure distribution, we assumed there would be no significant differences in the load distribution during the turn execution in both activities. Furthermore, we assumed there would be similarities in the kinematic parameters of the lower limbs during short turn performance in IS and AS.Participants: The sample consisted of ten female alpine ski instructors . They did not report any prior injuries that could affect their AS and IS technique or kinetic and kinematic variables while performing turns in both activities. All participants had previous experience in inline skating and had finished basic inline skating school. Participants gave their written consent to participate in this study after being informed in detail about the aims and protocol of the research. The Faculty of Kinesiology, University of Zagreb (Croatia) Ethics Committee approved the study, which was performed following the ethical standards of the Declaration of Helsinki.Variables: The mentioned variables were selected based on relevant studies focused on the kinematic and kinetic analysis of AS technique ,19,20,21Analyses of kinetic and kinematic parameters were conducted on short parallel turns in two activities—AS and IS. Overall, 280 turns were analyzed (140 for AS and 140 for IS). For the purposes of this study, the variable sample consisted of 14 variables in total. The following kinetic variables were measured: the maximum force of the right foot in the left turn (Max_R_LT); the force of the lateral side of the right foot in the left turn (Lat_R_LT); the force of the medial side of the right foot in the left turn (Med_R_LT); the force of the right heel in the left turn (He_R_LT); the maximum force of the left foot in the right turn (Max_L_RT); the force of the lateral side of the left foot in the right turn (Lat_L_RT); the force of the medial side of the left foot in the right turn (Med_L_RT); and the force of the left heel in the right turn (HE_F_L_RT). All results are shown in newtons (N). Pressure data are also presented in terms of mean body weight (MBW= pressure (kg)/mean body weight of all participants (kg)).The following kinematic variables were measured (180° = knee and hip fully extended): the angle of the right knee flexion in the left turn (R_KNEE_LT); the angle of the right hip flexion in the left turn (R_HIP_F_LT); the angle of the right hip abduction in the left turn (R_HIP_AB_LT); the angle of the left knee flexion in the right turn (L_KNEE_RT); the angle of the left hip flexion in the right turn (L_HIP_F_RT); and the angle of the left hip abduction in the right turn (L_HIP_AB_RT). All results are shown in degrees (°).All data were obtained at the moment when participants’ feet were in a position parallel to the fall line . For theThe pressure distribution (kinetic variables) during AS and IS was measured with insoles designed for pressure detection . Due to their construction (2 mm thin and very light), insoles had minimal influence on turn performance during testing of both dynamic activities. For the purposes of this study, output rate was set at 100 Hz and the data were derived from the corresponding software . The reliability and validity of Novel pressure insoles for analyzing pressure distribution were confirmed in previous studies of similar activities ,22.Kinematic parameters were measured by an Xsens MVN Link inertial suit system. The system consisted of 17 three-dimensional accelerometers/gyroscopes/magnetometers and a battery. The output rate was set at 240 Hz, which ensures real-time human motion analysis without affecting the movement or rate of motion. Data were derived from the corresponding MVN BIOMECH software . Previous studies confirmed the reliability and validity of the Xsens kinematic suit for analyzing kinematic parameters (joint angles) in activities similar to those in this study ,23.Protocol of investigation: The protocol was the same for all participants and included measuring anthropometric characteristics, adjusting the Xsens suit and adjusting suitable pressure insoles. Anthropometric characteristics were used for adjusting the sensors and calibration of the Xsens system. The calibration was performed according to the standard of procedure advised by the manufacturer . In addition, standard calibration of pressure insoles was performed according to the manufacturer’s advice . All turns were recorded with a video camera (Panasonic GH 5) for the purpose of synchronizing both kinetic and kinematic systems. In order to successfully synchronize the systems, participants were asked to alternately lift their skis or skates two times off the surface just before starting their descent. That was the starting moment when the time lapse of both systems was aligned.Before testing procedures in AS, participants performed a free warm up run and a trial run in a defined corridor. Then, kinematic and kinetic parameters were measured with corresponding systems as participants performed short parallel turns in the defined corridor. The protocol of investigation was very similar to that used for the IS measurements. After adjusting kinematic and kinetic systems, participants had a free warm up run and then a trial run in the defined corridor. Afterwards, measurement of predefined kinematic and kinetic parameters was conducted while performing short parallel turns in the defined corridor. Participants received detailed instructions regarding short parallel turn performance both on skis and skates. Overall testing was conducted for four days; two days for measuring turns in AS and two days for measuring turns in IS. Testing procedures on the ski slope were performed in the morning hours to secure better snow conditions. The average incline of the slope was 20°. Participants had suitable skiing equipment . Short parallel ski turns were performed in a 3 m wide corridor, according to protocols defined in alpine ski schools. Each turn had to be performed from one end of the corridor to another. Each participant performed 16 turns, but due to mistakes in motor movement , several turns were excluded from further analysis.Skating turns were performed in sunny weather conditions in order to secure a dry surface. The corridor width was 1 m and the average incline was 10°. Participants also performed 16 turns, but some of them were excluded from further analysis due to certain mistakes in motor movement. The defined corridor for both skiing and skating turns is presented in p < 0.05. With the use of the G*power program, the sample size (number of turns) was calculated (n = 122), which was needed for the measurement procedure with statistical significance of p < 0.05; statistical power 0.95; effect size 0.25; 2 groups.Statistical analysis: Statistical package Statistica version 13.5.0.17  was used for data analysis. Basic descriptive parameters for all measured variables were calculated. The normality of data distribution was tested by the Kolmogorov–Smirnov test. MANOVA was used for the detection of differences between turn performance in AS and IS. The results were considered significant when Differences in kinematic and kinetic parameters between IS and AS were tested by MANOVA; results are shown in p < 0.01).Results shown in Basic descriptive parameters of each tested kinematic variable along with the results of MANOVA are presented in p < 0.01). In the left turn, the knee flexion differed significantly between IS and AS, with higher angle values detected in IS than it was in AS (157.43° compared to 139.56°). In addition, the flexion of the right hip was significantly different, with higher angle values determined while performing a turn in AS (145.01° compared to 139.03). Moreover, the hip abduction was significantly greater while performing a turn in AS than it was in IS (163.68° compared to 170.73°).The results were the same when analyzing right turns. The knee flexion was greater while performing a short turn in AS compared to IS (140.30° compared to 159.93°). The hip was more flexed while performing a short turn in AS than it was in IS (138.33° compared to 145.39°). Regarding the hip abduction, it was determined to be greater during AS than it was in IS (163.00° compared to 170.51°).Basic descriptive parameters of each tested kinetic variable, along with results of MANOVA, are presented in p = 0.23). In relation to the MBW, the measured maximum force in AS was 1.27 MBW and in IS it was 0.97 MBW. Regarding the pressure distribution in both activities, the highest values of distribution were noted on the heel . The next highest proportions of pressure were located the on medial side of the foot . The lowest pressure values in the left turn in both activities were measured on the lateral side of the foot .Furthermore, the measured forces of the outside foot in the right turn were also higher in AS than those in IS . In relaThe aim of this study was to objectively determine and compare the roles of the outside leg while performing short turns in IS and AS. The main findings of our study are defined similarities in pressure distribution during IS and AS and noticeable differences in kinematic parameters of the outside leg between the mentioned activities. Those findings are not completely in accordance with previously stated hypotheses. Therefore, based on the results of this study, recreational alpine skier should be aware that IS cannot be used for the purpose of AS adoption but rather as a dry-land additional activity for preparation for AS.p < 0.01). The highest values of maximal foot pressure were noticed in AS in both turns . Also, when comparing the ratio of maximum foot pressure and MBW, higher values were detected in AS . The mentioned results can be explained by some objective differences between the two activities. The steepness of the terrain directly affects the speed and gravitational force influencing the skier. Compared to IS, AS is performed usually on steeper slopes which consequently leads to higher speeds and higher centrifugal forces. Therefore, the skier must apply a higher foot pressure to master the speed, control the direction and overcome the high centrifugal force during a turn. As already stated, to successfully perform the turn on a steeper terrain, the skier must apply pressure predominantly on the outside leg [There were statistically significant differences between IS and AS in almost all of the measured kinetic parameters . Differences between the observed activities were similar in both turns. While performing a turn in AS, it was noticed that the side arc (hip abduction) was greater than that in IS . Moreover, the knee was more flexed during AS compared to IS . In addition, greater flexion was determined in the hip joint . Based on those results, it can be stated that while performing a short turn a skier’s body is in a lower position with an emphasized side arc. These results are in line with those gathered from the kinetic analysis. Due to higher maximal forces on the outside leg, it is necessary to master the forces by gradually flexing the lower body segments and to adopt a body position with an emphasized hip abduction of the outside leg. By maintaining the mentioned side arc throughout the turn, it is possible to maintain the high centrifugal force without skidding and sliding.Regarding kinematic parameters, even though the coordination of movements and the sequence of lower limb actions is very similar in AS and IS, there were statistically significant differences in all of the measured kinematic variables (Novel research focused on the kinematic analysis of recreational-level IS is scarce. Even more limited are studies concentrating on the specific implementation of IS as an additional activity for AS technique development.One of the rare studies that was focused on a comparison of AS and IS was conducted by Kroll et al. . The autEven though we determined some clear differences in kinematic aspects of the turn performance between IS and AS, based on our and some similar studies it can be concluded that the mechanism of turn execution is similar ,29,30,31When observing IS as an additional activity for AS competitors, IS is also performed on less steep slopes. In such a way, the speed and the direction can be controlled while the rhythm and the tempo are similar to those achieved during AS. In our research, the focus was on recreational skiers whose level of skiing technique was not as high as that of skiing competitors. From that standpoint, it is even more necessary to adapt the IS training to the conditions and environments that are appropriate for recreational skiers. This enables them to perform IS training by themselves on available slopes in parks or other environments. Regarding training and developing ski technique, based on the above mentioned it is recommended to use IS as an additional activity in the preparation period of the season. During that period, alpine skiers train simpler course settings and elements. Turns are basic left–right with the same gate distance and gate off-set, while the courses are usually set on a flat terrain. Therefore, inline skating with its already mentioned characteristics could be used as an extra technical training with similar goals. When discussing recreational level alpine skiing, IS can provide the greatest benefits when used in periods when recreational level alpine skiers are in the first phase of short turn adoption. During that phase of the learning process, it is usually executed on a less steep terrain. In that case the forces are smaller and it is more suitable for the learning process of a short turn. Information about the timing of specific body movements that ensure the optimal control of the direction and speed could be crucial for accomplishing the aim of alpine ski schools—to enable skiers to be independent in mastering complex skiing elements. The obtained similarities and differences in some of the observed parameters of AS and IS can contribute to the development of the teaching process of each skiing technique. Since the results indicate similarities in pressure distribution when comparing AS and IS, the implementation of IS can help in mastering the pressure transfer in each phase of the turn. In addition, the coordination of movements and the sequence of lower limb actions are very similar in both activities. However, it has to be emphasized that the final values of kinematic parameters are slightly different due to the terrain and equipment, so the execution of the turn cannot be the same. Considering the mentioned differences, it is important to include IS as an additional activity only when recreational skiers have mastered the basics of AS turn performance. Only then can these skiers recognize the real contribution of IS in the learning process of pressure transfer and distribution. If the above-mentioned condition is not fulfilled, the skiers may aim to excessively simulate the movements during IS, which could maximize the potential injury risks and interfere with the learning process of AS. IS could also be used to master the rhythm for easier and smoother turn performance and for the timely performance of each movement, from the initial to the final phase of the turn. One of the problems that can be solved by using IS in the preparation period is oversteering. Oversteering can lead to a reduced control of the direction and an impaired dynamic balance, which can cause falls and injuries on the ski slope. IS helps in gaining a feel for steering, which prevents the skis turning faster than they do in their “natural” radius. Severe knee injuries can be caused if the skis turn faster due to an excessive edging angle that is not appropriate to the slope steepness and gate offset. Therefore, and as already mentioned, due to the different position of wheels in relation to the foot in IS, a bigger lever is created for the same knee movement compared to the AS. Hence, IS could be a useful tool in learning the optimal amplitude for executing turns and consequently prevent serious injuries.The presented study was focused on the kinematic and kinetic analysis of the role of the outside leg when performing short parallel turns in AS and IS. In order to come to a clear conclusion whether it is justified to use IS as an additional activity for recreational alpine skiers, it is necessary to conduct an overall biomechanical analysis of the whole-body movement, including both the inside and outside leg and trunk movements. In addition, an electromyography analysis of the lower body’s muscle activity should be conducted to get an insight into the sequence of movements in each phase of the turn. Furthermore, to make an objective comparison of the two activities, it is necessary to completely replicate the conditions and the protocol in which the measurements are conducted. The corridor width and steepness of the slope differ due to general differences in the equipment and technical structure of the turn performance of each activity. Usually, training sessions in IS are performed in accordance with a temporal and geometrical extension of AS turns. However, due to abovementioned characteristics of both activities, the steepness of the terrain and corridor width cannot be exactly the same for both activities. In this way, the risk of potential injuries caused by an inadequate terrain steepness can be minimized.The results of the conducted kinematic and kinetic analysis of the role of the outside leg in AS and IS pointed to clear similarities in the ratio of pressure distribution while performing short parallel turns. Furthermore, one of the main findings is determined differences in the kinematic parameters of the outside leg between AS and IS. The kinematic analysis pointed to differences in the knee and hip angle of the outside leg, which has a role in controlling the speed and direction during the descent. The kinematic and kinetic analyses were in accordance with each other. The maximal pressure was higher during AS, and it was to be expected that greater knee and hip flexion and hip abduction were to be found in AS. On the other hand, the pressure distribution was similar in AS and IS, meaning that the outside leg had the role of maintaining a dynamic balance and stability during short turn execution in both activities.Although the motor knowledge necessary for the adoption of AS and IS is similar, it is important to be aware that there are objective differences which need to be taken into consideration when using IS as an additional activity for recreational skiers. IS can be used for solving more complex problems of skiing technique and adopting some specific high-level motor skills. Therefore, we recommend IS as an additional activity for skiers who have developed at least a basic AS technique in order to avoid interference with the learning process.


The improvement in device consistency allows for more reliable, homogeneous graphene devices, that can be fabricated at wafer-scale for sensing and biosensing applications.Graphene-based point-of-care (PoC) and chemical sensors can be fabricated using photolithographic processes at wafer-scale. However, these approaches are known to leave polymer residues on the graphene surface, which are difficult to remove completely. In addition, graphene growth and transfer processes can introduce defects into the graphene layer. Both defects and resist contamination can affect the homogeneity of graphene-based PoC sensors, leading to inconsistent device performance and unreliable sensing. Sensor reliability is also affected by the harsh chemical environments used for chemical functionalisation of graphene PoC sensors, which can degrade parts of the sensor device. Therefore, a reliable, wafer-scale method of passivation, which isolates the graphene from the rest of the device, protecting the less robust device features from any aggressive chemicals, must be devised. This work covers the application of molecular vapour deposition technology to create a dielectric passivation film that protects graphene-based biosensing devices from harsh chemicals. We utilise a previously reported “healing effect” of Al The demand for point-of-care (PoC) devices is increasing, with the identification of new pathogens and increased testing for infectious diseases, such as COVID-19 . Standar2 carbon atoms, arranged in a flat honeycomb-like lattice [2 carbon-carbon bonds in the graphene to sp3 bonds and can be achieved using various functionalisation methods, such as diazotization [Discovered in 2004 by Andre Geim and Konstatin Novoselov, graphene is a near-transparent two-dimensional (2D) structure that consists of hybridised sp lattice . It is o lattice ,6, and i lattice . Graphen lattice , biosens lattice ,13,14,15 lattice , superca lattice , solar p lattice , battery lattice , and poi lattice . Due to  lattice . Work ha lattice  and the  lattice ,13. Bior lattice . There a lattice ,25,26. N lattice . Covalentization ,29. The tization .2O3) deposition directly on top of the graphene [However, whilst graphene is chemically robust, other elements of graphene biosensors, for example, the metal electrode that interconnects to the active graphene layer, can be degraded by the functionalization chemistry or by exposure to the test analyte fluids. These chemical interactions can interfere with the electrical and electrochemical transduction in the graphene sensor device and affect device reliability. Therefore, it is desirable to confine exposure to chemical interactions to the active graphene component of the device only, during solution-based functionalisation processes or biosensing measurements that occur in the solution. This confinement can be achieved using a passivation layer to provide a protective barrier between any liquid media and the metal electrodes, whilst allowing full contact with the graphene . Previougraphene ,32. ThesHigh-κ dielectrics are commonly used for passivation layers in semiconductor devices ,34,35 an2O3 passivation layer, deposited using molecular vapour deposition, for use in graphene sensors and biosensors. Following the Al2O3 deposition on graphene, the Al2O3 etch rate was optimised to allow for controlled etching with minimal photoresist mask degradation. Graphene surfaces of passivated and non-passivated graphene devices were electrochemically functionalised with poly (pDAN). The condition of the metal tracks in both devices were then characterised. ALD Al2O3 passivation processes have also been reported to reduce organic polymer contaminants present on the graphene surface, related to photolithographic processing [2O3 passivation layer. Al2O3 passivation using MVD is shown to produce reproducible graphene biosensors for fast and reliable point-of-care diagnostics in liquid media.In this study, we report the development of an Alocessing . In this2/525 μm Si wafers using PMMA-based wet transfer were supplied by Graphenea Inc  [2SO4) solution was supplied by Sigma-Aldrich . Type II DI water with the ASTM D1193 standard and a resistance of 18 MΩ.cm was produced using a Merck Millipore Elix 3 water purification system .Chemical vapour deposited (CVD) monolayer graphene grown on Cu substrate and transferred on 300 nm thermal SiO, Spain) . Micropo2O3 film thickness was measured using a J.A. Woollam M-2000 spectroscopic ellipsometer  at various locations at a 65–75° angle, in steps of 5°. Once measured, using CompleteEASE software , the data are fitted with a Cauchy model. The surface morphology was characterised using a Keyence VHX-950F Series microscope , a Hitachi S4800 SEM , and a JPK NanoWizard II AFM . SEM and EDX images were taken on the Hitachi S4800  with an acceleration of 10 kV and an emission current of 10 μA. The AC tapping mode atomic force microscopy (AFM) images were taken using NCHV AFM probes, supplied by Bruker Ltd. , with a resonant frequency, spring constant, and tip radius of 320 kHz, 40 N/m, and 8 nm, respectively. The AFM data were analysed using Gwyddion software . Optical microscope images were taken with a Keyence VHX-950F Series Microscope . Raman spectra were acquired using a Renishaw Qontor inVia Raman microscope  with a 532 nm laser at 10 mW with a ×100 objective lens, and the data were analysed using a custom MATLAB script . X-ray photoelectron spectroscopy (XPS) was performed using a Kratos Axis Supra XPS  with an Al Kα monochromatic source, with an emission current of 15 mA and a pass energy of 20 eV. Where applicable, adventitious carbon was etched off the surface using a 5 keV Ar gas cluster ion source (GCIS) at 45 nA for 100 s during the XPS measurement. Each sample had a minimum of three measurements performed to ensure that the resultant scans were an accurate representation of the graphene surface. Data analyses from XPS measurements were performed using CasaXPS software .The Al2 plasma, at 80 W power, and 7 × 10−1 mBar pressure, for 5 min using a Quorum Emitech K1050X RF Plasma Asher , before the remaining photoresist (used to protect the graphene during plasma etching) was removed by submerging the wafer in DMSO, warmed to 80 °C, for 1 h, revealing the graphene channels  before photolithographic patterning using a bi-layer resist process (LOR 3A/S1805) B, by thechannels C. Once tchannels D. The Crchannels E. Once lecursors F using apsometry .2O3. The optimised TMAH concentration and resulting etch rate are discussed later in this study. Once the Al2O3 is etched, with the graphene exposed, the photoresist mask was subsequently removed by immersing the wafer in NI555 resist remover at 80 °C for 1 h, revealing the graphene devices  and 10 mM DAN in a three-electrode system, with an Ag/AgCl reference electrode and a Pt wire serving as the counter electrode. The working electrode is the graphene chip, with the graphene immersed in the H2SO4/DAN solution. After setting up the three-electrode system, cyclic voltammetry (CV) scans were performed for five cycles at 50 mV/s from −0.9 to 0.6 V.The graphene channels in the devices are modified by electrochemically functionalising the surface with DAN, electropolymerising it to form pDAN. These processes were performed using an Autolab PGSTAT302N  in a standard three-electrode cell. The pDAN functionalisation process utilises 0.25 M sulfuric acid  and were measured periodically via ellipsometry to determine the overall etch rate  and after Al2O3 MVD passivation (“Passivated”). Raman spectroscopy was measured on unprocessed graphene (“Blank”); graphene after device fabrication at two stages, before AlD/IG) can be used to quantify the ratio between sp3 and sp2 bonds, indicative of structural defects in graphene [D/IG of Blank, Processed, and Passivated graphene in a histogram. The ID/IG of the blank graphene averages 0.057 with a large majority of measurements in the 0.03 to 0.06 range. These defects may be due to PMMA residue remaining on the surface after the graphene transfer. After graphene device fabrication, but before MVD deposition, the average ID/IG increased to 0.062 with the range of many of the ratios being much larger, between 0.03 to 0.09. As explained in D/IG values and a higher average ID/IG. Once the graphene is encapsulated with the MVD Al2O3 layer and the graphene windows have been etched out, the graphene is once again characterised using Raman spectroscopy. The number of defects significantly decreased with the ID/IG being significantly lower, at 0.015. The range is also greatly reduced, with the majority of the ID/IG readings being near the 0.0 to 0.02 range. The decrease in the ID/IG means that a resist removal effect had taken place on the graphene surface, once it has been in contact with the Al2O3. In a publication by Do Van Lam et al., it has been reported that ALD Al2O3 has various types of “healing effects” in CVD graphene, such as resist residue, defects, and grain boundaries. These residue and defect areas provide nucleation sites for the ALD Al2O3 to grow on [2O cycles require binding to surface -OH functional groups, any surface contaminants providing those hydroxyl groups can be used by the MVD Al2O3 growth process [2O3, which is consistent with a drop in the ID/IG.The ratio between the D-peak and G-peak intensities  sulphate mixture, for APTES functionalisation ,30. If ls forces . The eles forces  uses dil2SO4 solution, diluted down from 95–98% (~18 M) concentrated H2SO4, and was electropolymerised onto both the non-passivated and passivated CVD graphene devices at a scan rate of 50 mV/s, between −0.6 and 0.9 V, for five cycles, with the CV graphs shown in 2 functional groups for further bio-functionalisation. The position of the oxidation and reduction peaks during electropolymerisation are similar between the non-passivated and passivated CV graphs, located at 0.075 and −0.39 V, 0.071 and −0.38 V, respectively. A small, broad oxidation peak is present at 0.32 V for the passivated graphene device, which represents the irreversible oxidation of the DAN monomers during the polymerisation step [Moreover, 10 mM of DAN was mixed via sonication with 0.25 M Hion step .2SO4 solution, increasing the electron transfer in the electrochemical reaction [It has been reported that the increase in current density, across the working electrode, after each cycle is evident that the DAN is polymerising on top of the CVD graphene . This isreaction . The catAfter five cycles of electropolymerisation, the non-passivated graphene devices developed damage along the metal tracks which can be seen under an optical microscope. Areas of peeling metal are visible and are marked with red arrows in 2O3 deposition, rejuvenating the graphene. This can be seen from the XPS data, where the sp2 carbon component increases from 57.16 to 70.17%, showing a decrease in non-graphitic carbon present on the graphene surface, and a decrease in the nitrogen concentration of 50%, associated with reduced quantities of surface residue resist. A reliable Al2O3 wet etching process has been created and optimised, capable of patterning Al2O3 with a photoresist mask without negatively affecting the graphene substrate or the integrity of the Al2O3 layer. This improvement in graphene device consistency and the effective protection, that the Al2O3 passivation layer provides, lays the foundation for much more reliable graphene biosensing platforms, which can be integrated for commercial applications and point-of-care testing.We have demonstrated a fabrication process to improve the reliability of graphene biosensing devices using a novel MVD dielectric deposition passivation layer for graphene sensor devices, protecting the metal electrodes from aggressive chemicals. The process aids in cleaning and restoring the graphene surface, removing residual resist, and improving reproducibility and device consistency, an essential key development aspect for graphene-based biosensors. Raman analysis demonstrated an increase in a large range of defects present on the graphene surface after graphene lithographic device processing, which was subsequently greatly reduced and homogenised after Al