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Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran
Cai-rong Zhang*1,2, Zi-jiang Liu3,4, Yu-hong Chen1,2, Jun Ma5, Hong-shan Chen6, Mei-ling Zhang5
1.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050,China;2.Department of Applied Physics,Lanzhou University of Technology,Lanzhou 730050, China;3.Institute of Applied Physics and Computational Mathematics,Beijing 100088,China;4.Institute of Electronic Information Science and Technology,Lanzhou City Universiy, Lanzhou 730070,China;5.Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;6.College of Physics and Electronic Engineering,Northwest Normal University,Lanzhou 730070,China
Abstract:
The geometries,electronic structures,polarizabilities and hyperpolarizabilities,as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory (DFT) and time-dependent DFT.The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations.The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzo[b]furan groups are major chromophore thatcontributed to the sensitization of photo-to-current conversion.The role of vinylene group in geometry,electronic structure and spectra property is analyzed according to the comparative study of the dyes.
Key words:  Dye sensitizer, Electronic structure, Density functional theory, Absorption spectra
FundProject:
Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran
张材荣*,刘子江,陈玉红,马军,陈宏善,张梅玲
1.兰州理工大学甘肃省有色金属新材料省部共建国家重点实验室,兰州730050;2.兰州理工大学应用物理系,兰州730050;3.北京应用物理和计算数学研究所,北京100088;4.兰州城市学院电子信息科学与技术研究所,兰州730070;5.西北师范大学物理与电子工程学院,兰州730070
摘要:
运用密度泛函理论和含时密度泛函理论研究了两种含二-二甲基芴氨基苯并呋喃基团的有机染料敏化剂的几何结构、电子结构、极化率和超极化率以及紫外可见谱. 基于理论计算和实验结果的一致性指认了电子吸收谱的特征. 可见区的吸收带都与光诱导电荷转移过程有关,二甲基芴氨基苯并呋喃基团是在光电转换敏化中起主要作用的基团. 通过对两种染料敏化剂的比较,分析了亚乙烯基对几何结构、电子结构和光谱特性影响.
关键词:  染料敏化剂,电子结构,密度泛函理论,吸收谱
DOI:10.1088/1674-0068/22/05/489-496
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