Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters

Keeping in view, the recent energy conditions and contribution of non-fullerene acceptors (NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The novel fused ring NFAs (D1-D9) having A-D-A architecture were designed by structural engi-neering of R molecule with effective benzothiophene based acceptor moieties. For current study, all the calculations were accomplished at M06/6-311G (d,p) level. Different compu-tational approaches like density of states (DOS), binding energy (Eb), transition density matrix (TDM), absorption spectra (UV-Vis), electronic properties (FMOs) and open circuit were performed to investigate the photovoltaic response of newly designed D1-D9 chro-mophores. The terminal substitution of end-capped acceptors exhibited a reduction in energy gap (DE 1/4 2.222-1.986 eV) with high electron mobility rate in all the derivatives (D1 -D9) than that of R. All the designed chromophores exhibited wider absorption spectrum (lmax 1/4 845.039-786.552 nm) along with lower excitation energy as compared to R (lmax-1/4 770.040 nm) except D1 and D9. Interestingly, lower binding energy (Eb 1/4 0.419-0.473 eV) accompanying with higher excition dissociation rate was seen in derivatives than that of reference compound. Moreover, a comparable value of Voc was noted in derivatives when