CRCU

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (3): 584-588.doi: 10.1007/s40242-013-2213-9

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

CHEN Jun1, WANG Ming2   

  1. 1. Key Laboratory of Analytical Chemistry for Living Biosystem, Chinese Academy of Sciences, Beijing 100190, P. R. China;
    2. State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
  • Received:2012-06-01 Revised:2012-06-14 Online:2013-06-01 Published:2013-05-15
  • Contact: Jun Chen E-mail:chenjun07@iccas.ac.cn

Abstract:

With density functional theory(DFT) method, the optimization of molecular configurations and the calculation 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.

Key words: Molecular design, Time-dependent density functional theory, Dye-sensitized solar cell, Electronic structure calculation