ArticleJournal of molecular modeling2023
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 8 citations in OpenAlex.
- (TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes.Journal of molecular modeling · 2026Article
- Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells.Journal of molecular modeling · 2023Article
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Authors and funding
5 authors at 1 institution in 2 countries.
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No grant is acknowledged in the PubMed record.
Abstract
contextThe dye-sensitized solar cell is a technology unique in its light conversion properties as it operates with record efficiencies in diffused light conditions. The choice of the appropriate sensitizer is one of the important strategies to improve photovoltaic performance of DSSC devices. This theoretical study mainly aims to determine the impact of the π-spacer on the geometric and optoelectronic parameters of sensitizer dyes. For that, we have chosen six organic dyes of Donor-π-Acceptor structure based on triphenylamine unit as electron donor, cyanoacrylic acid as electron acceptor with various π-bridges. The results indicated that the doping process modify dihedral angles and electronic properties by enhancing the planarity and decreasing the gap energy. We have examined the optoelectronic and photovoltaic properties of studied triphenylamine based-dyes. Introducing thiophene and furan as π-spacer groups in D6 dye can effectively decrease the gap energy (E
methodsThe geometrical and electronic properties of all systems were studied by the DFT method using the correlation exchange functional B3LYP combined with 6-31G(d, p) basis set. On the other hand, the maximum absorption wavelengths λ
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