Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT

doi:10.1063/1.4962298

	Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT
	Deng, Wei-Qiao 2; Zhou, Yecheng 1,3; Zhang, Hao-Li 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-09-14
卷号	145 期号:10
ISSN号	0021-9606
DOI	10.1063/1.4962298
文献子类	Article
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.
WOS关键词	FIELD-EFFECT TRANSISTORS ; HIGH-PERFORMANCE ; SINGLE-CRYSTALS ; HOLE MOBILITIES ; SOLAR-CELLS ; FORCE-FIELD ; DYNAMICS ; AMBIPOLAR ; DERIVATIVES ; PARAMETERS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000383959000010
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170160]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhou, Yecheng
作者单位	1.Lanzhou Univ, Coll Chem & Chem Engn, SKLAOC, Lanzhou 730000, Gansu, Peoples R China 2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Melbourne, Sch Chem, Parkville, Vic 3010, Australia
推荐引用方式 GB/T 7714	Deng, Wei-Qiao,Zhou, Yecheng,Zhang, Hao-Li. Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(10).
APA	Deng, Wei-Qiao,Zhou, Yecheng,&Zhang, Hao-Li.(2016).Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT.JOURNAL OF CHEMICAL PHYSICS,145(10).
MLA	Deng, Wei-Qiao,et al."Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT".JOURNAL OF CHEMICAL PHYSICS 145.10(2016).