Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach.

ABSTRACT: Currently, polycyclic aromatic compounds in organic solar cells (OSCs) have gained substantial consideration in research communities due to their promising characteristics. Herein, polycyclic aromatic hydrocarbons (PAHs) core-based chromophores (TTFD1-TTFD6) were designed by structural modifications of peripheral acceptor groups into TTFR. The density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were carried out at B3LYP/6-311G (d, p) functional to explore insights for their structural, electronic, and photonic characteristics. The structural modulation unveiled notable electronic impact on the HOMO and LUMO levels across all derivatives, leading to decreased band gaps. All the designed compounds exhibited band gap ranging from 2.246 to 1.957 e

SUBMITTER: Khalid M 

PROVIDER: S-EPMC11480422 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature