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  

Effects of Excited State Vibrational Coherence on Photo-Induced Electron Transfer Rates in Dye-Sensitized Nanocrystalline TiO_2

作　　者：蒋礼林[1,2] 卢喜银[1] 宋云飞[1] 刘伟龙[1] 杨延强[1] 

机构地区：[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

出　　处：《物理化学学报》2012年第11期2589-2596,共8页Acta Physico-Chimica Sinica

基　　金：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);冲击波与爆轰物理重点实验室基金(9140C67130208ZS75)资助项目~~

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0.2eV和TiO2纳晶半导体导带宽为1.4eV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.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.

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 

分 类 号：O614.411[理学—无机化学]