Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method

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	Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method
	Han, Lu ; Zhong, Xinxin ; Liang, WanZhen ; Zhao, Yi ; Liang WZ(梁万珍) ; Zhao Y(赵仪)
刊名	http://dx.doi.org/10.1063/1.4879955
	2014-06-07
关键词	BRIDGED DONOR/ACCEPTOR MOLECULES STOCHASTIC SCHRODINGER-EQUATION CHARGE-TRANSFER CONJUGATED POLYMERS EXCITED-STATE SOLAR-CELLS DYNAMICS SYSTEMS PHOTOVOLTAICS INTERFACES
英文摘要	National Science Foundation of China (NSFC) [21133007, 91333101]; National Science Foundation of China [21290193, 21373163]; The time-dependent wavepacket diffusive method [X. Zhong and Y. Zhao, J. Chem. Phys. 138, 014111 (2013)] is extended to investigate the energy relaxation and separation of a hot electron-hole pair in organic aggregates with incorporation of Coulomb interaction and electron-phonon coupling. The pair initial condition generated by laser pulse is represented by a Gaussian wavepacket with a central momentum. The results reveal that the hot electron energy relaxation is very well described by two rate processes with the fast rate much larger than the slow one, consistent with experimental observations, and an efficient electron-hole separation is accomplished accompanying the fast energy relaxation. Furthermore, although the extra energy indeed helps the separation by overcoming the Coulomb interaction, the width of initial wavepacket is much sensitive to the separation efficiency and the narrower wavepacket generates the more separated charges. This behavior may be useful to understand the experimental controversy of the hot carrier effect on charge separation. (C) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89274]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Han, Lu,Zhong, Xinxin,Liang, WanZhen,et al. Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method[J]. http://dx.doi.org/10.1063/1.4879955,2014.
APA	Han, Lu,Zhong, Xinxin,Liang, WanZhen,Zhao, Yi,梁万珍,&赵仪.(2014).Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method.http://dx.doi.org/10.1063/1.4879955.
MLA	Han, Lu,et al."Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method".http://dx.doi.org/10.1063/1.4879955 (2014).