Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells

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	Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells
	Ju, Ming-Gang ; Liang, WanZhen ; Liang WZ(梁万珍)
刊名	http://dx.doi.org/10.1021/jp3125445
	2013
关键词	EFFECTIVE CORE POTENTIALS INTERFACIAL ELECTRON-TRANSFER AB-INITIO TIO2 NANOPARTICLES MOLECULAR CALCULATIONS EXCITED-STATES TITANIUM-DIOXIDE CHARGE-TRANSFER TD-DFT DYNAMICS
英文摘要	National Science Foundation of China [21073168, 21290193]; National Basic Research Program of China [2011CB808501]; A step-by-step theoretical protocol based on the density functional theory (DFT) and time-dependent DFT (TD-DFT) at both the molecular and periodic levels have been performed to study a zinc porphyrin complex (named YDoc) sensitized TiO2 solar cell including dye excitations, electron injection, the regeneration of photooxidized dyes and the effect of electrolyte additives. Our study reveals the possibility of a favorable electron transfer from the excited dye to the semiconductor conduction band (CB) and suggests three possible pathways of the electron injection from the dye to the nanoparticle (TiO2)(38). One is the direct one-step injection by photoexcitation, and the other two are from the different parts of the excited dye to the nanoparticle. The influence of the electrolyte composition on the geometric and electronic features of the dye/TiO2 system has also been studied. It is found that, with the additive of the lithium ion, the energy gap between the LUMO of dye and the TiO2 CB edge increases, which subsequently increases the driving force for the ultrafast excited-state electron injection, contrary to the effect of 4-tert-butylpyridine additive. The computational results of the oxidized dye interacting with I- and I-2(-) reveal that there are a few possible mechanisms for the regeneration of oxidized dye. The effective mechanisms of the regeneration are suggested.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88962]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Ju, Ming-Gang,Liang, WanZhen,Liang WZ. Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells[J]. http://dx.doi.org/10.1021/jp3125445,2013.
APA	Ju, Ming-Gang,Liang, WanZhen,&梁万珍.(2013).Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells.http://dx.doi.org/10.1021/jp3125445.
MLA	Ju, Ming-Gang,et al."Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells".http://dx.doi.org/10.1021/jp3125445 (2013).