Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method
文献类型：期刊论文
| 作者 | Han, Lu1,2; Zhong, Xinxin1,2,3; Liang, WanZhen1,2; Zhao, Yi1,2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-06-07 |
| 卷号 | 140期号:21 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4879955 |
| 英文摘要 | 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 |
| WOS记录号 | WOS:000337108900010 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53013]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhao, Yi |
| 作者单位 | 1.Xiamen Univ, Collaborat Innovat Ctr Chem Energy Mat, Fujian Prov Key Lab Theoret & Computat Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 2.Xiamen Univ, Dept Chem, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China 3.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China |
| 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]. JOURNAL OF CHEMICAL PHYSICS,2014,140(21). |
| APA | Han, Lu,Zhong, Xinxin,Liang, WanZhen,&Zhao, Yi.(2014).Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method.JOURNAL OF CHEMICAL PHYSICS,140(21). |
| 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".JOURNAL OF CHEMICAL PHYSICS 140.21(2014). |
入库方式： OAI收割
来源：化学研究所
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