Theoretical evaluation of chemical substitutions along the main chain of poly(3‐hexylthienylene‐vinylene) for solar cell applications

摘要: In order to improve the efficiency of bulk-heterojunction organic solar cells, one can try optimize active layer through use new materials that provide improvements in parameters influence final device. The chemical substitutions already used these devices seems be an efficient methodology obtain with better intrinsic properties. Based on this idea, work is investigated theoretically by methods electronic structure calculation a set 143 poly(3-hexylthienylene-vinylene) (P3HTV) derivatives for application layers cells as electron donor materials; modifications were performed thiophene ring and vinyl segment P3HTV. results show it possible several optical properties than those derivative substituted trifluoromethyl most promising layers, when combined phenyl-C61-butyric-acid-methyl-ester (PCBM) acceptor material. An equation predict P3HTV using more substitution also proposed, which corroborated theoretical calculations.