Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells

doi:10.1016/j.saa.2011.05.070

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells
	Zhang, Cai-Rong 1,2; Liu, Zi-Jiang 3,4; Sun, Yi-Tong 5; Shen, Yu-Lin 5; Chen, Yu-Hong 1,2; Liu, Yan-Jun 1; Wang, Wei 1; Zhang, Hai-Ming 1
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2011-09
卷号	79 期号:5 页码:1843-1848
关键词	Dye sensitizer Electronic structure Density functional theory Absorption spectra
ISSN号	1386-1425
DOI	10.1016/j.saa.2011.05.070
英文摘要	The geometries, electronic structures and the electronic absorption spectra of three kinds of ruthenium complexes, which contain tridentate bipyridine-pyrazolate ancillary ligands, were studied using density functional theory (DFT) and time-dependent DFT. The calculated results indicate that: (1) the strong conjugated effects are formed across the pyrazoalte-bipyridine groups; (2) the interfacial electron transfer between electrode and the dye sensitizers is an electron injection processes from the excited dyes to the conduction band of TiO(2): (3) the absorption bands in visible region have a mixed character of metal-to-ligand charge transfer and ligand-to-ligand charge transfer, but the main character of absorption bands near UV region ascribe to pi -> pi* transitions; (4) introducing pyrazolate and -NCS groups are favorable for intra-molecular charge transfer, and they are main chromophores that contribute to the sensitization of photon-to-current conversion processes, but introducing -Cl and the terminal group -C(F)3 are unfavorable to improve the dye performance in dye sensitized solar cells. (C) 2011 Elsevier B.V. All rights reserved.
资助项目	Chinese Ministry of Education[209127]
WOS研究方向	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000293363000144
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/35062]
专题	理学院材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Zhang, Cai-Rong
作者单位	1.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China 3.Lanzhou City Univ, Inst Elect Informat Sci & Technol, Lanzhou 730070, Peoples R China 4.Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China 5.Gansu Comp Ctr, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Cai-Rong,Liu, Zi-Jiang,Sun, Yi-Tong,et al. Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2011,79(5):1843-1848.
APA	Zhang, Cai-Rong.,Liu, Zi-Jiang.,Sun, Yi-Tong.,Shen, Yu-Lin.,Chen, Yu-Hong.,...&Zhang, Hai-Ming.(2011).Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,79(5),1843-1848.
MLA	Zhang, Cai-Rong,et al."Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 79.5(2011):1843-1848.