Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics.

ABSTRACT: Non-fullerene organic compounds are promising materials for advanced photovoltaic devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1-TTB6) were determined by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analyses using the M06/6-311G(d,p) functional. To enhance the effectiveness of fullerene-free organic photovoltaic cells, modifications were applied to end-capped acceptors by using strong electron-withdrawing moieties. The structural tailoring showed a significant electronic impact for HOMO and LUMO for all chromophores, resulting in decreased band gaps (3.184-2.540 eV). Interestingly, all the designed derivatives exhibited broader absorption spectra in the range of 486.365-605.895 nm in dichloromethane s

SUBMITTER: Khalid M 

PROVIDER: S-EPMC11387658 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature