ArticleJournal of molecular modeling2023
Theoretical design and evaluation of efficient small donor molecules for organic solar cells.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 12 citations in OpenAlex.
- Adsorption of organic donor-acceptor molecules on graphene/SiC preserves light-induced charge transfer.Communications chemistry · 2026Article
- A Theoretical Investigation for Exploring the Potential Performance of Non-Fullerene Organic Solar Cells Through Side-Chain Engineering Having Diphenylamino Groups to Enhance Photovoltaic Properties.Journal of fluorescence · 2025Article
- Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.Journal of molecular modeling · 2024Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe development of high-efficiency photovoltaic devices is the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). Molecular engineering was performed by substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule.
methodThe photovoltaic, optoelectronic, and photophysical properties of the proposed compounds (BP1-BP7) were investigated in comparison to BPR using DFT and TD-DFT at MPW1PW91/6-311G(d,p) level of theory. All molecules we designed have red-shifted absorption spectra. The modification of the acceptor fragment of the BPR resulted in a reduced HOMO-LUMO energy gap; thus, the designed compounds (BP1-BP7) had improved optoelectronic responses as compared with the BPR molecule. Various key factors that are crucial for efficient SMDs such as exciton binding energy, frontier molecular orbitals (FMOs), absorption maximum (λ
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