The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 via exhaling breathing of lung-related diseases. This research shows that this nanostructure is an excellent substrate for the sense of ethyl butyrate biomarker, with energy adsorption in the range of -2.421 to -15.243 kcal/mol and desired recovery time 12.7 ×10-3 s. In addition to detecting COVID-19 from the patient's breath, this nanosheet can also deliver a Baricitinib drug to the target tissue to treat COVID-19. The interaction between carriers and drug indicates that adsorptions of the drug over B3O3 nanosheet are energetically favorable with energy adsorption in the range -5.788 to -40.009 kcal/mol in the gas phase -4.035 to -17.272 kcal/mol in water media with a significant percentage of changes in the band gap of the desired monolayer in considered systems. It is shown that Baricitinib can be released from the chosen carriers while apprising a weak external electric field of 0.001 and 0.002 eVÅ-1 e-1 in the opposite of y-direction. The drug/B3O3 complex reaction toward the external electric field is promising for developing efficient targeting drug delivery.
B3O3 monolayer with dual application in sensing of COVID-19 biomarkers and drug delivery for treatment purposes: A periodic DFT study