Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study.

ABSTRACT: Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moieties by keeping the same π-bridge and central acceptor unit for organic solar cells (OSCs). To analyze the photovoltaic characteristics of these derivatives, DFT estimations were accomplished at B3LYP/6-311 G (d,p) functional. Different investigations like frontier molecular orbital (FMO), absorption spectra (UV-Vis), density of states (DOS), binding energy (E_b), open circuit voltage (V_oc), and transition density matrix (TDMs) were performed to examine the optical, photophysical and electronic characteristics of afore-mentioned chromophores. A suitable band ga

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC10480204 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature