Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency.

ABSTRACT: Non-fullerene acceptors (NFAs) play a crucial role in enhancing the performance of bulk heterojunction organic solar cells (BHJ-OSCs). Therefore, new A-π-D-π-A configured NFAs (BDTD1-BDTD7) were developed from BDTR reference through terminal modification with benzothiophene (BT) based acceptors. Density functional theory (DFT) and time-dependent DFT (TD-DFT) methods were employed at M06/6-311G (d, p) level to explore the geometrical, electronic, optical and photovoltaic properties of the designed derivatives. Lower energy gaps (E_gap= 2.130-2.250 eV) and higher absorption wavelengths (λ_max = 731.249-775.672 nm in chloroform solvent) were obtained for these chromophores. Least values of binding energy (E_b= 0.528-0.554 eV) showed significantly high rate of exc

SUBMITTER: Khan M 

PROVIDER: S-EPMC12277449 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature