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题名: Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT.
其他题名: Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT
作者: Zhou, Yecheng; Deng, Wei-Qiao; Zhang, HL(张浩力)
收录类别: SCIE ; EI ; MEDLINE
出版日期: 2016-09-14
刊名: The Journal of chemical physics
卷号: 145, 期号:10, 页码:104108
出版者: AMER INST PHYSICS
出版地: MELVILLE
英文摘要: C-n-[1] benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in C-n-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature. Published by AIP Publishing.
作者部门: State Key Laboratory of Applied Organic Chemistry (SKLAOC), College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou, Gansu 730000, China.
通讯作者: Zhou, YC (reprint author), Lanzhou Univ, Coll Chem & Chem Engn, SKLAOC, Lanzhou 730000, Gansu, Peoples R China. ; Zhou, YC (reprint author), Univ Melbourne, Sch Chem, Parkville, Vic 3010, Australia.
学科分类: Chemistry; Physics
文章类型: Article
所属项目编号: National Basic Research Program of China (973 Program) [2012CB933102] ; National Natural Science Foundation of China (NSFC) [51525303, 21233001, 21190034] ; Fundamental Research Funds for the Central Universities ; 111 Project
所属项目名称: 国家自然科学基金项目 ; 国家杰出青年科学基金项目 ; 国家重点基础研究发展计划以及国家重大科学研究计划(973计划) ; 高等学校学科创新引智计划(111计划) ; 中央高校基本科研业务费专项资金
项目资助者: NSFC ; MOST ; MOE ; SAFEA ; LZU
语种: 英语
DOI: 10.1063/1.4962298
ISSN号: 1089-7690
WOS记录号: WOS:000383959000010
EI记录号: 20163802817773
PM记录号: 27634252
IR记录号: 27634252
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180574
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Zhou, Yecheng,Deng, Wei-Qiao,Zhang, Hao-Li. Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT.[J]. The Journal of chemical physics,2016,145(10):104108.
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