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题名: Theoretical Investigation of Novel Tetrathiafulvalene-Triphenylamine Sensitizers
作者: Weng, XL; Wang, Y; Jia, CY; Wan, ZQ; Chen, XM; Yao, XJ(姚小军)
收录类别: SCIE ; CSCD
出版日期: 2016-08-15
刊名: ACTA PHYSICO-CHIMICA SINICA
卷号: 32, 期号:8, 页码:1990-1998
英文摘要: Two novel sensitizers with D-D-pi-A (YD2) and 2D-D-pi-A (YD3) structures were designed by introducing different numbers of tetrathiafulvalene (TTF) unit as the auxiliary electron donor based on the simple D-pi-A triphenylamine sensitizer (YD1) to enhance the electron donating ability. The geometries, electronic structures, and optical properties of YD1-3 before and after binding to TiO2 clusters were investigated. Owing to introduction of TTF unit, YD2 and YD3 show larger steric hindrance and a narrower band gap than YD1. Moreover, the estimated light-harvesting efficiency (LHE), injection driving force (Delta G(inject)) values, and density of states (DOS) calculations indicate that YD2 and YD3 should show higher short-circuit photocurrent density (J(sc)) and open-circuit photovoltage (V-oc) than YD1 with the presence of TTF unit. All of the results indicate that TTF unit can be used as an auxiliary electron donor in organic sensitizers to improve their photovoltaic properties.
关键词: Triphenylamine ; Tetrathiafulvalene ; Sensitizer ; Density functional theory ; Dye-sensitized solar cell
作者部门: [Weng Xiao-Long ; Wang Yan ; Jia Chun-Yang ; Wan Zhong-Quan] Univ Elect Sci & Technol China, State Key Lab Elect Thin Films & Integrated Devic, Natl Engn Res Ctr Electromagnet Radiat Control Ma, Sch Microelect & Solid State Elect, Chengdu 610054, Peoples R China ; [Chen Xi-Ming] CSR Zhuzhou Elect Locomot Res Inst Co Ltd, Zhuzhou 412001, Hunan, Peoples R China ; [Yao Xiao-Jun] Lanzhou Univ, State Key Lab Appl Organ Chem, Sch Chem & Chem Engn, Lanzhou 730000, Peoples R China
通讯作者: Jia, CY (reprint author), Univ Elect Sci & Technol China, State Key Lab Elect Thin Films & Integrated Devic, Natl Engn Res Ctr Electromagnet Radiat Control Ma, Sch Microelect & Solid State Elect, Chengdu 610054, Peoples R China.
学科分类: Chemistry
文章类型: Article
所属项目编号: supported by the National Natural Science Foundation of China
所属项目名称: 国家自然科学基金项目
项目资助者: NSFC
语种: 英语
DOI: 10.3866/PKU.WHXB201605031
ISSN号: 1000-6818
WOS记录号: WOS:000382428100014
CSCD记录号: CSCD:5773844
IR记录号: WOS:000382428100014
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180544
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Weng, XL,Wang, Y,Jia, CY,et al. Theoretical Investigation of Novel Tetrathiafulvalene-Triphenylamine Sensitizers[J]. ACTA PHYSICO-CHIMICA SINICA,2016,32(8):1990-1998.
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