ArticleScientific reports2025
Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- First-principles study to explore the long-range exciton dissociation and reduced binding energy in dicyanovinylene-indanone-based electron transport layers for PSCs.RSC advances · 2026Article
- Quercetin derivatives from Camellia sinensis for the discovery of anticancer compound against P-glycoprotein-mediated multidrug resistance: a computational approach.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy.PloS one · 2025Article
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6 authors.
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Abstract
Non-fullerene organic compounds are considered efficient photovoltaic materials in the development of solar cells. Therefore, considering the importance of non-fullerene organic compounds, a series of non-fullerene organic chromophores (SPF1-SPF6) was designed via molecular engineering at terminal acceptors of reference compound (SPFR). Further, owing to the interesting features of selenium than sulphur towards charge transfer, thiophene was replaced with selenophene in designed derivatives and analyzed using quantum chemical approach. Through benchmark study, CAM-B3LYP/6-311G(d, p) functional was selected for the current study. Several parameters, such as frontier molecular orbitals, density of states, binding energy, transition density matrix, optical properties, reorganization energies of electron and hole, open circuit voltage, and charge transfer analyses were assessed to comprehend the photovoltaic properties of designed compounds. A energy gap: 4.433-4.764 eV with absorption spectra as 465.1-512.7 nm in chloroform and 445.4-494.0 nm in the gas phase and greater charge transference rate was studied in selenophene derivatives. The lower E
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