ArticleJournal of molecular modeling2024
Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Decoding non-fullerene acceptors for organic solar cells: a theoretical structure-property-performance perspective.RSC advances · 2026Review
- Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.Journal of fluorescence · 2026Article
- Impact of End-capped Acceptor Modification in Anthanthrone-Based D-π-A Type Donor Materials for Organic and as Hole Transporting Materials for Perovskite Solar Cells.Journal of fluorescence · 2025Article
- Impact of π-Extended Auxiliary Acceptors on the Photovoltaic Performance of Dithienosilole-Based Sensitizers. A DFT/TDDFT Investigation.Journal of fluorescence · 2025Article
- Tuning the Structures and Photophysical Properties of D1-A-π-D2 Fluorophores by Terminal Donors (D2).Journal of fluorescence · 2025Article
- Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency.Scientific reports · 2025Article
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2 authors.
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Abstract
contextLooking for novel outstanding performance materials suitable for organic solar cells, we constructed a range of non-fullerene acceptors (NFAs) evolved from the recently synthesized acceptor molecule identified as DICTIF, structured around fluorene core where 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene) propanedinitrile presented the terminals end-groups. Employing density functional theory (DFT) and time dependent-DFT (TD-DFT) simulations, we have simulated the impact of altering the end groups of DICTIF molecule by five assorted acceptors molecules, for the purpose of exploring their opto-electronic properties and their performance in organic solar cell (OSC) applications. We proved that the designed non-fullerene acceptors provide enhanced efficiency compared to the synthesized molecule, such as planar geometries and narrower energy gap ranging from 1.51 to 1.95 eV. A red shift in absorption was observed for all tailored molecules (λ
methodsAfter testing various hybrid functionals, optimized geometries were assigned using DFT HSEH1PBE/6-31G(d) level of theory. Electronic excitations and absorption spectra were investigated using the TD-DFT MPW1PW91/6-31G(d) level of theory. We ascertained that HSEH1PBE/6-31G(d) level of theory yield the closest calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the DICTIF to the corresponding experimental ones and that TD-MPW1PW91//6-31G(d) was the most suitable level of theory for exploring electronic excitations and finding the maximum of absorption (λ
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