ArticleScientific reports2022
First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed, 55 citations in OpenAlex.
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- Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.Journal of molecular modeling · 2024Article
- Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.Journal of molecular modeling · 2024Article
- Computational Studies and Antimicrobial Activity of 1-(benzo[d]oxazol-2- yl)-3,5-diphenylformazan Derivatives.Current computer-aided drug design · 2024Article
- Exploration of linear and third-order nonlinear optical properties for donor-π-linker-acceptor chromophores derived from ATT-2 based non-fullerene molecule.RSC advances · 2023Article
- Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach.ACS omega · 2023Article
- Quantum Chemical Exploration of A-πACS omega · 2023Article
- New Benzotrithiophene-Based Molecules as Organic P-Type Semiconductor for Small-Molecule Organic Solar Cells.Materials (Basel, Switzerland) · 2023Article
- Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with APolymers · 2023Article
- Synthesis, characterization and exploration of photovoltaic behavior of hydrazide based scaffolds: a concise experimental and DFT study.RSC advances · 2023Article
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Authors and funding
8 authors at 5 institutions in 3 countries.
Funding
Abstract
Now a days, researchers are constantly doing efforts to upgrade the performance of solar based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech optoelectronic applications. Realizing the recent energy conditions across the globe, research is diverted from fullerene to non-fullerene electron acceptor moieties in this era, considering their remarkable contribution in organic solar cells (OSCs). Therefore, we designed seven novel non-fullerene fused ring electron acceptor chromophores (MD2-MD8) from DOC2C6-2F by structural tailoring with different acceptors at end-capped units. DFT study was performed at B3LYP functional to discover the opto-electronic characteristics of the newly tailored chromophores. Various analysis such as frontier molecular orbitals (FMOs), transition density matrix (TDM), density of states (DOS), binding energy (E
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