A Promising Candidate with D‐A‐A‐A Architecture as an Efficient Sensitizer for Dye‐Sensitized Solar Cells |
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| Authors: | Li‐Na Yang Hong‐Yan Zhou Ping‐Ping Sun Prof. Shi‐Lu Chen Prof. Ze‐Sheng Li |
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| Affiliation: | Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China) |
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| Abstract: | A series of metal‐free organic dyes with electron‐rich (D) and electron‐deficient units (A) as π linkers have been studied theoretically by means of density functional theory (DFT) and time‐dependent DFT calculations to explore the effects of π spacers on the optical and electronic properties of triphenylamine dyes. The results show that Dye 1 with a structure of D‐A‐A‐A is superior to the typical C218 dye in various key aspects, including the maximum absorption (λmax=511 nm), the charge‐transfer characteristics (D/Δq/t is 5.49 Å/0.818 e?/4.41 Å), the driving force for charge‐carrier injection (ΔGinject=1.35 eV)/dye regeneration (ΔGregen=0.27 eV), and the lifetime of the first excited state (τ=3.1 ns). It is thus proposed to be a promising candidate in dye‐sensitized solar cell applications. |
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| Keywords: | charge carrier injection charge transfer dye‐sensitized solar cells dyes/pigments power sources |
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