ArticleJournal of molecular modeling2022
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications - a theoretical approach.
Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells.Journal of molecular modeling · 2024Article
- Theoretical research on the dye molecules with different π-bridge structures.Journal of molecular modeling · 2023Article
- DFT Studies on a Metal Oxide@Graphene-Decorated D-πACS omega · 2023Article
- Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.Journal of molecular modeling · 2022Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A series of perylene-based novel metal-free organic dye sensitizers are designed and optimized for dye-sensitized solar cell (DSSC) applications. The electronic and optical properties are analyzed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approach. For perylene-based donors, the effects of additional donor units and different π-spacer positions were investigated. Cyanovinyl and thiophene are used as π-spacers, dimethylamine (DM) and N-N-dimethylaniline (DMA) are used as additional donors, and cyanoacrylic acid is used as mono acceptor unit for the designed sensitizers. Natural bonding orbitals (NBOs), frontier molecular orbitals (FMO), UV-Vis, and nonlinear orbital analysis were predicted to find the net electron transfer, energy gap, absorption spectra, and electronic charge distribution for perylene-based dye sensitizers, respectively. The electron injection and electron regeneration properties were also analyzed for perylene-based sensitizers.
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Registered trials
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