Organic materials based on thiophene and benzothiadiazole for organic solar cells. Computational investigations

Abstract

In this paper, wepresent new organics chemical structures of pendant phenyl ester-substituted thiophene and benzothiadiazole based copolymers leading to donor (D)-acceptor (A) structure-types. Geometrics and photo-physical properties of the studied chemical structure are exploited in the further ground and excited-state. Theoretically, using the DFT and TD-DFT quantum chemical calculation implanted in Gaussian09 software, geometrical and electronic parameters such as the energy of HOMO and LUMO level, the Egap= EHomo- E Lumo and focused electronic parameters of the molecules were determined. It is obvious that the studied molecules show good photovoltaic properties. Thus, studied chemical structures are blended with acceptor compounds such as fullerene and PCBM derivatives in bulk-heterojunction solar cell. Quantic chemical calculations show that the studied compound present good electronic, optical and photovoltaic properties and can be used as potential electron donors in organic solar cells Heterojunction (BHJ).