Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study

doi:10.1002/adfm.201400261

CORC > 化学研究所 > 中国科学院化学研究所

	Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study
	Zheng, Xiaoyan 1; Geng, Hua 2; Yi, Yuanping 2; Li, Qikai 3; Jiang, Yuqian 1; Wang, Dong 1; Shuai, Zhigang 1
刊名	ADVANCED FUNCTIONAL MATERIALS
	2014-09-17
卷号	24 期号:35 页码:5531-5540
ISSN号	1616-301X
DOI	10.1002/adfm.201400261
英文摘要	The softness and anisotropy of organic semiconductors offer unique properties. Recently, solution-sheared thin-films of 6,13-bis(triisopropylsilyleth ynyl) pentacene (TIPS-P) with nonequilibrium single-crystal domains have shown much higher charge mobilities than unstrained ones (Nature 2011, 480, 504). However, to achieve efficient and targeted modulation of charge transport in organic semiconductors, a detailed microscopic understanding of the structure-property relationship is needed. In this work, motivated by the experimental studies, the relationship between lattice strain, molecular packing, and charge carrier mobility of TIPS-P crystals is elucidated. By employing a multiscale theoretical approach combining nonequilibrium molecular dynamics, first-principles calculations, and kinetic Monte Carlo simulations using charge-transfer rates based on the tunneling enabled hopping model, charge-transport properties of TIPS-P under various lattice strains are investigated. Shear-strained TIPS-P indeed exhibits one-dimensional charge transport, which agrees with the experiments. Furthermore, either shear or tensile strain lead to mobility enhancement, but with strong charge-transport anisotropy. In addition, a combination of shear and tensile strains could not only enhance mobility, but also decrease anisotropy. By combining the shear and tensile strains, almost isotropic charge transport could be realized in TIPS-P crystal with the hole mobility improved by at least one order of magnitude. This approach enables a deep understanding of the effect of lattice strain on charge carrier transport properties in organic semiconductors.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000342150100007
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/51883]
专题	中国科学院化学研究所
通讯作者	Zheng, Xiaoyan
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, Key Lab Organ Solids, BNLMS, Beijing 100190, Peoples R China 3.Tsinghua Univ, Sch Mat Sci & Engn, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Xiaoyan,Geng, Hua,Yi, Yuanping,et al. Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study[J]. ADVANCED FUNCTIONAL MATERIALS,2014,24(35):5531-5540.
APA	Zheng, Xiaoyan.,Geng, Hua.,Yi, Yuanping.,Li, Qikai.,Jiang, Yuqian.,...&Shuai, Zhigang.(2014).Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study.ADVANCED FUNCTIONAL MATERIALS,24(35),5531-5540.
MLA	Zheng, Xiaoyan,et al."Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study".ADVANCED FUNCTIONAL MATERIALS 24.35(2014):5531-5540.