Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells.

ABSTRACT: Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules (PCLM1-PCLM5) retaining the A-π-A-π-D-π-A-π-A arrangement were fabricated from the reference PCLR. At the MPW1PW91/6-31G** level of theory, detailed profiling of these novel molecules was performed by accurately following DFT, along with the time-dependent density functional theory (TD-DFT) hypothetical simulations to analyze the UV-visible absorption (λ_max), light-harvesting efficiency (LHE), dipole moment (μ), fill factor (FF), open-circu

SUBMITTER: Qaisar M 

PROVIDER: S-EPMC9219062 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature