Electronic structures and absorption properties of three kinds of ruthenium dye sensitizers containing bipyridine-pyrazolate for solar cells | |
Zhang, Cai-Rong1,2; Liu, Zi-Jiang3,4; Sun, Yi-Tong5; Shen, Yu-Lin5; Chen, Yu-Hong1,2; Liu, Yan-Jun1; Wang, Wei1; Zhang, Hai-Ming1 | |
刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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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. |
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