ArticleJournal of molecular modeling2021
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells.Scientific reports · 2024Article
- Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study.RSC advances · 2024Article
- Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials.Scientific reports · 2023Article
- Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving highRSC advances · 2023Article
- Molecular design of D-π-A-π-D small molecule donor materials with narrow energy gap for organic solar cells applications.Journal of molecular modeling · 2023Article
- Transition Metal-Decorated MgACS omega · 2023Article
- 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
- Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells.Journal of molecular modeling · 2022Article
- Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.Journal of molecular modeling · 2022Article
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Authors and funding
4 authors.
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Abstract
Recently, end-capped acceptors tailoring approach has attracted many researchers because of unceasing higher power conversion efficiencies (PCEs) of resulted compounds. By keeping in view, the crucial role of NFAs in bulk-heterojunction OSCs, herein, we molecularly engineered five new non-fullerene acceptor materials (Y6A1-Y6A5) by modifying a recently synthesized Y6 molecule (R), having 18% power conversion efficiency when combined with D18 donor polymer. The structural-elemental connection, physical-chemical, optoelectronic, and photovoltaic characteristics of novel deigned and reference material (R) are studied with advanced quantum-chemical modulations. Density functional theory and time dependent-density functional theory has been employed through various basis sets to investigate the designed molecules theoretically. Interestingly, all of the newly modeled materials displayed lower excitation energies with lower HOMO-LUMO energy-gaps in-contrast with R molecule. Moreover, a red-shifted absorption and lower reorganizational energies of electron and hole are also a novel feature of these designed materials. The lower binding energy values of modeled materials offers better charge separation and high photo-current density (J
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