Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule

作     者：CHEN Jun WANG Ming 

作者机构：Key Laboratory of Analytical Chemistry for Living Biosystem State Key Laboratory of Polymer Physics and Chemistry Institute of Chemistry Chinese Academy of Sciences Beo'ing 100190 P R. China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2013年第29卷第3期

页      面：584-588页

核心收录：

学科分类：081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

主　　题：Molecular design Time-dependent density functional theory Dye-sensitized solar cell Electronic structure calculation 

摘      要：With density functional theory（DFT） method, the optimization of molecular configurations and the calcu- lation of frontier molecular orbitals were achieved for triphenylamine（TPA）-based dye-sensitized solar cell materials at the B3LYP/6-31G（d, p） level. Time-dependent density functional theory（TD-DFT） was applied to calculating the probability of the transition from the ground state to the excited state. And UV-Vis absorption spectra were derived with Franck-Condon approximation. The conjugation length, substitution groups and spatial effects show a slight influence on the dihedral angle of the TPA group. The increase of conjugation length may cause a smaller energy gap as well as a higher highest occupied molecular orbital（HOMO） and a lower lowest unoccupied molecular orbital （LUMO）. The introduction of methoxyl group and TPA group could lower the energy gap while the HOMO and LUMO were elevated in energy.