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Geometry, Electronic Structure, and Related Properties of Dye Sensitizer:3,4-bis[1-(carboxymethyl)-3-indolyl]-1H-pyrrole-2,5-dione
Cai-rong Zhang*,You-zhi Wu,Yu-hong Chen,Yu-tian Ding,Ding-jun Zhang,Hong-shan Chen
Author NameAffiliationE-mail
Cai-rong Zhang* Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China zhcrxy@lut.cn 
You-zhi Wu School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China  
Yu-hong Chen Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China  
Yu-tian Ding School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China  
Ding-jun Zhang School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China  
Hong-shan Chen College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070,China  
Abstract:
The geometry, electronic structure, polarizability and hyperpolarizability of dye sensitizer 3,4-bis[1-(carboxymethyl)-3-indolyl]-1H-pyrrole-2,5-dione (BIMCOOH) were studied using density functional theory (DFT) with hybrid functional B3LYP, and the electronic absorp- tion spectra were investigated using semi-empirical quantum chemical method ZINDO-l and time-dependent DFT (TDDFT). The results of natural bond orbital suggest that the natural charges of the dione, indole, and acetic groups are about -0.15e, -0.29e, and 0.44e,respectively. The calculated isotropic polarizability, polarizability anisotropy invariant and hyperpolarizability are 305.4, 188.3, and 1155.4 a.u., respectively. The electronic absorption spectral features in visible and near-UV region were assigned to the ∏→∏*transition due to the qualitative agreement between the experiment and the TDDFT calculations, and the transitions of the excited states 9-11 related to photoinduced intramolecular charge transfer processes. The analysis of electronic structure and UV-Vis absorption indicates that the indole groups primarily contributed sensitization of photo-to-currency conversion processes, and the interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer BIMCOOH are electron injection processes from excited states of the dyes to the semiconductor conduction band.
Key words:  Dye sensitizer, Electronic structure, Density functional theory, Absorption spectrum
FundProject:
Geometry, Electronic Structure, and Related Properties of Dye Sensitizer:3,4-bis[1-(carboxymethyl)-3-indolyl]-1H-pyrrole-2,5-dione
张材荣 *,吴有智,陈玉红,丁雨田,张定军,陈宏善
摘要:
运用密度泛函理论中的杂化泛函B3LYP研究了太阳能电池染料敏化剂3,4-二-[1-(羧甲基)-3-吲哚]-1H-吡咯-2,5-二酮(BIMCOOH)的几何结构、电子结构、极化率和超极化率,并用半经验量子化学方法ZINDO-l和含时密度泛函理论(TDDFT)研究了电子吸收谱.自然键轨道方法的研究结果表明,布居于二酮、吲哚和乙酸基团的自然电荷分别为-0.15e、-0.29e、0.44e.计算的各向同性极化率、极化率各向异性不变量和平均超极化率分别是305.4、188.3、1155.4 a.u..基于TDDFT的计算结果和实验结果的定性符合指认了在可见和近紫外区的吸收属于∏→∏*跃迁,并且TDDFT的计算结果显示,第9~11个激发态的跃迁与光诱导分子内电荷转移过程有关.对电子结构和紫外-可见吸收谱的分析表明,吲哚基团对光电转换过程的敏化起主要作用,发生于染料敏化剂BIMCOOH和TiO2电极界面之间的电荷转移是由染料分子激发态向半导体导带的电子注入过程.
关键词:  染料敏化剂,电子结构,密度泛函理论,吸收谱
DOI:10.1088/1674-0068/22/01/63-68
分类号: