Designing new donors organic compounds with IDIC core for photovoltaic application

To search for high-performance ?-conjugated donor molecules used in organic solar cells with heterojunction, Density Functional Theory (DFT) and TD-DFT using B3LYP/6–31 G(d,p) method were used to design and characterize three donor molecules (A2?A1?D?A1?A2) type derived from IDIC (reference) based on indacinodithiophene. These donor molecules were designed by adding the acceptor groups: 2-methyl benzimidazole forming (D1), 2-methyl benzotriazole forming (D2), 2–1–3 benzothiadiazole forming (D3) to both ends of the reference compound IDIC. Their geometric, optoelectronic properties and quantum chemical parameters were examined. The energy driving force (?ELUMO), the exciton binding energy (EB), the reorganization energy (RE) and the open-circuit voltage (Voc) were also calculated to give a basic insight into the performance of their cells. Because of their wide and red-shifted absorption, low (EB), low (RE) and high (Voc), the findings showed that these materials can be excellent candidates for photovoltaic applications. © 2022 Elsevier GmbH