Abstract
In this paper, we present 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-ELumo and focused electronic parameters of the molecules were determined. The studied molecules show good photovoltaic properties. Thus, the studied chemical structures are blended with acceptor compounds such as fullerene and PCBM derivatives in the 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).