Calculs ab initio de structures électroniques pour un meilleur design de polymères photovoltaïques
This thesis focuses on the role of density functional theory in the design of polymers for photovoltaic applications.  Theoretical calculations are first studied in the characterization of polymers in the context of collaborations between theory and experiment. The stability and the energy levels of some organic molecules are studied before and after a sulfurization of their carbonyl groups, a process destined to lower the band gaps. The dynamics of the electronic processes and the Raman vibration spectra are also explored in a polycarbazole-based polymer.  From then, the usefulness of theoretical calculations in the design of polymers before their syntheses is explored. Density functional theory calculations are studied under the Scharber model in order to predict the efficiency of organic solar cells. Then, a new approach for the design of low band gap polymer based on the aromatic or quinoid structures is established, whose efficiency surpasses the actual donor-acceptor approach. These studies are used in the exploration of the chemical space and several candidate for polymers with interesting electronic properties are presented.
Photovoltaics Polymers Organic materials Electronic structure Ab initio calculations Density functional theory