Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking

	Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking
	Ma, Zhiying 1; Geng, Hua 2; Wang, Dong 1; Shuai, Zhigang 1,2
刊名	JOURNAL OF MATERIALS CHEMISTRY C
	2016
卷号	4 期号:20 页码:4546-4555
英文摘要	The influence of the alkyl side-chains on the electronic structures, molecular packing and charge transport for five naphthalene diimide (NDI) derivatives, four [1]benzoselenopheno[3,2-b][1]benzoselenophene (BSBS) derivatives and three [1]benzothieno[3,2-b]benzothiophene (BTBT) derivatives is systematically investigated by density functional theory calculations coupled with a tunneling enabled hopping model. The results show that the introduction of long alkyl chains does not affect the energy levels of frontier molecular orbitals and reorganization energies, but can modify the molecular packing in organic semiconductors. It is found that for the pi-pi stacking systems such as NDI derivatives and BSBS-C10/C14, the charge mobility decreases with alkyl chain length, which is due to the displaced stacking along the short axis of the molecular plane, while for the herringbone stacking systems such as BTBT derivatives and BSBS-C8/C12, the charge mobility increases with alkyl chain length, due to enhanced pi center dot center dot center dot pi interaction along the stacking direction and the displaced stacking along the short axis of the molecular plane, respectively.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35763]
专题	化学研究所_有机固体实验室
作者单位	1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Ma, Zhiying,Geng, Hua,Wang, Dong,et al. Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking[J]. JOURNAL OF MATERIALS CHEMISTRY C,2016,4(20):4546-4555.
APA	Ma, Zhiying,Geng, Hua,Wang, Dong,&Shuai, Zhigang.(2016).Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking.JOURNAL OF MATERIALS CHEMISTRY C,4(20),4546-4555.
MLA	Ma, Zhiying,et al."Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking".JOURNAL OF MATERIALS CHEMISTRY C 4.20(2016):4546-4555.