ArticleDesigned monomers and polymers2021
Donor-acceptor-donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach.
Article in Designed monomers and polymers, 2021. 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, 15 citations in OpenAlex.
- Emission-tunable aromatic thiadiazole derivatives based on triphenylimidazole with aggregation-induced emission activity and their application in osteosarcoma imaging.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2026Article
- Precision Molecular Engineering of Alternating Donor-Acceptor Cycloparaphenylenes: Multidimensional Optoelectronic Response and Chirality Modulation via Polarization-Driven Charge Transfer.Molecules (Basel, Switzerland) · 2025Article
- PCDTBT: Force Field Parameterization and Properties by Molecular Dynamics Simulation.The journal of physical chemistry. B · 2025Article
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Abstract
Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor-donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6-311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device's electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (V
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