物理化学学报 >> 2012, Vol. 28 >> Issue (11): 2589-2596.doi: 10.3866/PKU.WHXB201207192

理论与计算化学 上一篇    下一篇

染料敏化TiO2纳晶体系激发态振动相干效应对光致电子转移速率的影响

蒋礼林1,2, 卢喜银1, 宋云飞1, 刘伟龙1, 杨延强1   

  1. 1 哈尔滨工业大学物理系, 凝聚态科学与技术研究中心, 哈尔滨 150001;
    2 贺州学院物理与电子信息工程系, 广西 贺州 542800
  • 收稿日期:2012-04-24 修回日期:2012-07-19 发布日期:2012-10-17
  • 通讯作者: 杨延强,蒋礼林 E-mail:yqyang@hit.edu.cn;jianglilin2009@gmail.com
  • 基金资助:

    国家自然科学基金(20973050, 21173063, 21003033), 广西自然科学青年基金(2012GXNSFBA053012), 广西教育厅科研基金(200103YB140, 200807LX015), 中国工程物理研究院科学与技术发展基金(2010B0101001)和冲击波与爆轰物理重点实验室基金(9140C67130208ZS75)资助项目

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).

摘要:

基于激发态电子占有率表达式和Frank-Condon 因子唯象公式, 当染料激发态振动能级单模振动频率为0.2 eV和TiO2纳晶半导体导带宽为1.4 eV时, 从理论上研究了取不同重组能、注入能级位置和初始振动波包时激发态振动能级间振动相干效应对光致电子转移速率的影响. 与文献的理论结果比较, 证实了唯象公式的合理性, 其相关修正参数分别为A=16, B=0.4735, C=0.1. 本文的工作将为进行光致电子转移速率的实验研究和染料敏化太阳能电池的应用研究提供理论基础和指导.

关键词: Frank-Condon因子, 重组能, 初始振动波包, 光致电子转移, 染料敏化太阳能电池

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