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Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach

Authors
  • Bourouina, Assia1
  • Rekis, Mâammar1
  • 1 Houari Boumediene Sciences and Technology University, BP 32 El Alia, Algiers, 16111, Algeria , Algiers (Algeria)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Jul 13, 2021
Volume
27
Issue
8
Identifiers
DOI: 10.1007/s00894-021-04844-8
Source
Springer Nature
Keywords
Disciplines
  • Original Paper
License
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Abstract

In the present work, the structural and electronic properties of the D-D′-π-A organic dye with two donors have been calculated theoretically by DFT/time-dependent DFT method. In order to prove their efficiency as sensitizers, a comparative study was performed with a series of D-π-A architecture with one donor. The results of light-harvesting efficiency (LHE), open circuit voltage (Voc), free energy injection (∆Ginj), free energy dye regeneration∆Greg,excited-state lifetimes for the two series reveal that the D-D′-π-A dyes are promising for the design of new sensitive dyes in solar cells.

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