Cellules solaires organiques à base de molécules : Propriétés structurales, électroniques et optiques de la P3HT — poly(3-hexylthiophène) en utilisant la méthode fonctionnelle de densité.

Abstract

Photovoltaic energy represents solutions to the growth in energy demand. Current research efforts are focused on reducing costs, increasing the lifespan of solar cells and increasing photovoltaic conversion efficiencies. First used in the field of optics, organic materials arouse interest because of their low manufacturing cost. These materials are based on the semiconductor properties of certain molecules or certain π-conjugated polymers. P3HT known as is Poly (3-hexyl) thiophene among the small molecules deposited by vacuum evaporation which were the first materials studied in the field of organic photovoltaics. In this present theoretical work using the molecular modeling and simulation software: GAUSSIAN 0.9 using the DFT method (Functional Density Theory) to obtain structural and electronic properties as well as molecular orbital calculations such as bond orbitals natural (NBO), HOMO-LUMO from Poly (3-hexyl) thiophene.