ArticleMolecules (Basel, Switzerland)2020
Theoretical Analysis on Heteroleptic Cu(I)-Based Complexes for Dye-Sensitized Solar Cells: Effect of Anchors on Electronic Structure, Spectrum, Excitation, and Intramolecular and Interfacial Electron Transfer.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed, 31 citations in OpenAlex.
- Theoretical study of the effect of the inclusion of aromatic heterocyclic compounds in Cu(I) complexes: structure, optoelectronics, and adsorption properties, and their evaluation as dyes in DSSCs.Journal of molecular modeling · 2026Article
- Rational design of triphenylamine-based sensitizers for DSSCs: a DFT comparison of pyridine and amine donor substituents.Journal of molecular modeling · 2025Article
- Cu(β-diketonato)Journal of molecular modeling · 2024Article
- Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties.Journal of molecular modeling · 2023Article
- Spectroscopic Behaviour of Copper(II) Complexes Containing 2-Hydroxyphenones.Molecules (Basel, Switzerland) · 2022Article
- Recent Advances in Dye-Sensitized Solar Cells.Molecules (Basel, Switzerland) · 2021Article
- Sulfonamide drugs: structure, antibacterial property, toxicity, and biophysical interactions.Biophysical reviews · 2021Review
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4 authors at 1 institution in 1 country.
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Abstract
Two groups of heteroleptic Cu(I)-based dyes were designed and theoretically investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Different anchors were integrated into the dye skeleton to shed light on how the type of anchor influenced the electronic structure, absorption spectrum, electron excitation, and intramolecular and interfacial electron transfer of dyes. The results indicated that, compared with other dyes, the dyes with cyanoacrylic acid and nitric acid exhibited more appropriate electron distributions in frontier molecular orbitals (FMOs), lower HOMO (the highest occupied molecular orbital) -LUMO (the lowest unoccupied molecular orbital) energy gaps, broader absorption spectral ranges as well as improved spectral characteristics in the near-infrared region and better intramolecular electron transfer (IET) characteristics with more electrons transferred to longer distances, but smaller orbital overlap. Among all the studied Cu(I)-based dyes, B1 and P1 (with cyanoacrylic acid anchoring group) exhibited the best interface electronic structure parameters with a relatively short electron injection time (τ
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