Theoretical framework for achieving high V _oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics.

ABSTRACT: Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications. However, developing efficient and stable non-fused ring-based OSCs is still a big challenge. In this work, with the intent to increase V _oc for enhanced performance, seven new molecules derived from a pre-existing A-D-A type A3T-5 molecule are proposed. Different important optical, electronic and efficiency-related attributes of molecules are studied using the DFT approach. It is discovered that newly devised molecules possess the optimum features required to construct proficient OSCs. They possess a small band gap ranging from 2.22-2.29 eV and planar geometries. Six of seven newly proposed molecules have less excitation energy, a higher absorption coe

SUBMITTER: Waqas M 

PROVIDER: S-EPMC9993241 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature