Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material

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	Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material
	Li Hui-Xue 1; Zuo Guo-Fang 1; Li Zhi-Feng 1; Wang Xiao-Feng 1; Zheng Ren-Hui 2
刊名	ACTA PHYSICO-CHIMICA SINICA
	2015-05-15
卷号	31 期号:5 页码:866-876
关键词	Theoretical study Hemicyanine dye (TiO2)(n) cluster Electron transfer
英文摘要	We used first-principles calculations to investigate the photo-induced electron transfer (PIET) process of the hemicyanine-(TiO2)(n), complex ((TiO2)(n)-dye) for n=5, 9, 15. The geometries of the (TiO2)(n)-dye in the ground state were optimized using density functional theory (DFT) and their excited states were investigated using the time-dependent OFT (TDDFT) method. The excited energies, which were calculated using the long-range-corrected functionals, CAM-B3LYP and omega B97X-D, were in good agreement with the experimentally observed values. The wave functions based on DFT were used to calculate the charge transfer integrals by the generalized Mulliken-Hush (GMH) approach. In addition, the photo-induced charge separation rate constant (k(CS)) and charge recombination rate constant (k(CR)) were calculated using Marcus theory. The calculated results showed that there were a cascade of electron transfer channels from the dye into the (TiO2) cluster, which increases the k(CS) value. In contrast, the single channel of charge recombination decreases the k(CR), value, which is negligible compared with k(CS), indicating that electron recombination is not favored.
收录类别	SCI
语种	英语
公开日期	2015-11-02
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28170]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Tianshui Normal Univ, Coll Chem Engn & Technol, Tianshui 741001, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Li Hui-Xue,Zuo Guo-Fang,Li Zhi-Feng,et al. Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material[J]. ACTA PHYSICO-CHIMICA SINICA,2015,31(5):866-876.
APA	Li Hui-Xue,Zuo Guo-Fang,Li Zhi-Feng,Wang Xiao-Feng,&Zheng Ren-Hui.(2015).Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material.ACTA PHYSICO-CHIMICA SINICA,31(5),866-876.
MLA	Li Hui-Xue,et al."Theoretical Study of Hemicyanine Dye as a Dye-Sensitized Solar Cell Light-Absorbing Material".ACTA PHYSICO-CHIMICA SINICA 31.5(2015):866-876.