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 gap (∆E = 2.723–2.659 eV) with larger bathochromic shift ( λ max = 554.218–543.261 nm in acetonitrile) was seen in TAZD1-TAZD5 . An effective charge transference from donor to acceptor via spacer was observed by FMO analysis which further supported by DOS and TDM. Further, lower binding energy values also supported the higher exciton dissociation and greater CT in TAZD1-TAZD5 . Among all the designed chromophores, TAZD5 exhibited the narrowest E gap (2.659 eV) and maximum red-shifted absorption in solvent as well as gas phase i.e. 554.218 nm and 533.219 nm, respectively which perhaps as a result of the phenothiazine-based donor group ( MPT ). In a nutshell, all the tailored chromophores can be considered as efficient compounds for promising OSCs with a good V oc response, interestingly, TAZD5 is found to be excellent chromophores as compared to all these designed compounds.