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《Materials Review》 2014-16
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Theoretical Study on Triphenylamine-based Dyes in Dye-sensitized Solar Cells

YANG Zhenqing;ZHENG Wenwen;WANG Di;BAI Xiaohui;SHAO Changjin;CAO Dapeng;State Key Laboratory of Organic-Inorganic Composites,Beijing University of Chemical Technology;State Key Laboratory of Heavy Oil Processing,Science College,China University of Petroleum;  
Time-dependent density functional theory(TDDFT)was used to calculated the UV-Vis absorption spectra and energy level structures of triphenylamine-based dye 1,2,3,aiming at revealing the physical mechanisms of dye-sensitized solar cells(DSSCs)containing 1,2and 3.For the same donor and acceptor,differentπ-bridge would determinethe UV-Vis absorption spectrum.Dye 3shows a significant red shift,compared with dye 1,2.The molar absorption coefficient of dye 2,3are significantly higher than that of dye 1.Therefore,Dye 2,3exhibit a higher solar radiation photon-harvesting ability than dye 1.The results show that,the absorption spectrum,the match of the energy levels(including the energy levels of dye molecules,semiconductor electrode potential and the energy levels of redox electrolyte)and electron injection are three key factors for design and synthesis of new organic dyes.
【Fund】: 中国石油大学(北京)基础科研基金(KYJJ2012-06-26)
【CateGory Index】: TQ618.99;TM914.4
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