Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (11): 2589-2596.doi: 10.3866/PKU.WHXB201207192

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Effects of Excited State Vibrational Coherence on Photo-Induced Electron Transfer Rates in Dye-Sensitized Nanocrystalline TiO2

JIANG Li-Lin1,2, LU Xi-Yin1, SONG Yun-Fei1, LIU Wei-Long1, YANG Yan-Qiang1   

  1. 1 Centre for the Condensed Matter Science and Technology, Department of Physics, Harbin Institute of Technology, Harbin 150001, P. R. China;
    2 Department of Physics and Electronics Information Engineering, Hezhou University, Hezhou 542800, Guangxi Province, P. R. China
  • Received:2012-04-24 Revised:2012-07-19 Published:2012-10-17
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20973050, 21173063, 21003033), Guangxi Natural Science Foundation, China (2012GXNSFBA053012), Research Foundation of Education Bureau of Guangxi, China (200103YB140, 200807LX015), Science and Technology Development Foundation of CAEP, China (2010B0101001), and Pre-Research foundation of CPLA General Armament Department, China (9140C67130208ZS75).

Abstract:

Based on the expression for the electron occupation probability of the excited state, and the empirical formula of the Franck-Condon factor, theoretical investigations of the effects of excited state vibrational coherence on photo-induced electron transfer rates of a nanocrystalline TiO2 semiconductor were carried out. The calculations were performed at different values of reorganization energy, various energetic positions for the injecting level and several initial vibrational wave packets, using a single vibrational spacing mode of 0.2 eV and a conductor bandwidth of 1.4 eV. Comparing the results to the published literature confirmed that the empirical formula should be rationalized with modified parameters of A=16, B=0.4735, and C=0.1. This work will provide a theoretical basis and guidance for future experimental work concerning photo-induced electron transfer rates as well as research into applications of dyesensitized solar cells.

Key words: Frank-Condon factor, Reorganization energy, Initial vibrational wave packet, Photo-induced electron transfer, Dye-sensitized solar cell

MSC2000: 

  • O649