ArticleJournal of molecular modeling2022
Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.
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. An erratum has been issued. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Perylene Diimides (PDI) with Electronic Donor Core-Substituted Structures for Application of Solar Cell Materials by Theoretical Study (Showing PCE > 18.7%).Journal of fluorescence · 2026Review
- Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT).Scientific reports · 2024Article
- New Benzotrithiophene-Based Molecules as Organic P-Type Semiconductor for Small-Molecule Organic Solar Cells.Materials (Basel, Switzerland) · 2023Article
- Article
- Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding.Journal of molecular modeling · 2022Article
Corrections and comments
- Erratum issued
Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved impressive progress over the past decade, demonstrating their great potential in practical applications. In this study, we have designed five fullerene-free acceptor-based molecules containing indaceno-dithiophene as a central core moiety. We studied the optoelectronic features of these newly architecture molecules by using DFT and TD-DFT approaches. For the investigation of the optoelectronic characteristics of the reference and newly designed molecules, we performed different parameters including FMO's, absorption maxima, excitation energy, transition density matrix (TDM) along with binding energy, dipole moment, the partial density of states, charge mobility, and charge transfer analysis. Among all engineered molecules, SK1 has proven to be the most efficient solar cell due to its promising optoelectronic and photovoltaic properties. SK1 reveals smaller band-gap (E
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