Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups.
Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups.
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DOI：
10.1063/1.4746768
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发表时间：
2012-08
期刊：
影响因子：
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通讯作者：
Jingrui Li;Haobin Wang;P. Persson;M. Thoss
中科院分区：
文献类型：
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作者：
Jingrui Li;Haobin Wang;P. Persson;M. Thoss
本文研究了苝-二氧化钛染料-半导体体系中的光诱导电子转移过程。特别是，饱和和不饱和的脂肪族间隔基团之间插入的发色团和半导体基板的影响进行了研究。这项研究是基于最近开发的方法，结合第一性原理电子结构计算来表征染料半导体系统和准确的多层多组态时间依赖性Hartree模拟，以揭示潜在的非绝热动力学。结果表明，在协议与以前的实验研究，间隔基团可能会影响电子转移动力学显着。讨论了电子-振动耦合对电子转移动力学和吸收光谱的影响。
Photoinduced electron transfer processes in perylene-titanium dioxide dye-semiconductor systems are studied. In particular, the influence of saturated and unsaturated aliphatic spacer groups inserted between the chromophore and the semiconductor substrate is investigated. The study is based on a recently developed method that combines first-principles electronic structure calculations to characterize the dye-semiconductor systems and accurate multilayer multiconfiguration time-dependent Hartree simulations to reveal the underlying nonadiabatic dynamics. The results show that, in agreement with previous experimental studies, the spacer groups may affect the electron transfer dynamics significantly. Furthermore, the influence of electronic-vibrational coupling on the electron transfer dynamics and absorption spectra is discussed.