Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study

doi:10.1063/1.2918276

CORC > 化学研究所 > 中国科学院化学研究所

	Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study
	Wang, L. J.1; Li, Q. K.1,2; Shuai, Z.1,2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008-05-12
卷号	128 期号:19
ISSN号	0021-9606
DOI	10.1063/1.2918276
英文摘要	By employing density-functional theory coupled with Holstein-Peierls model, we investigate the pressure and temperature dependence of the hole and electron mobilities in naphthalene single crystal from atmospheric pressure up to 2.1 GPa (at room temperature) and from 5 to 296 K (at ambient pressure). It is found that the pressure reduces the electron-phonon coupling strength and enhances the mobilities. Importantly, we point out that only when temperature-dependent structure modifications are taken into account can one better describe the temperature-dependent transport behavior. Especially, the band to hopping crossover transition temperature for the electron transport in the c'-axis is calculated to be around 153 K, which is close to the experimental result of between 100 and 150 K. If this temperature-dependent structure modifications were neglected, the transition temperature would be only about 23 K, as previously obtained [L. J. Wang , J. Chem. Phys. 127, 044506 (2007)]. (c) 2008 American Institute of Physics.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000256205200040
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/64077]
专题	中国科学院化学研究所
通讯作者	Shuai, Z.
作者单位	1.Chinese Acad Sci, Key Lab Organ Solids, BNLMS, Inst Chem, Beijing 100080, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Wang, L. J.,Li, Q. K.,Shuai, Z.. Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(19).
APA	Wang, L. J.,Li, Q. K.,&Shuai, Z..(2008).Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study.JOURNAL OF CHEMICAL PHYSICS,128(19).
MLA	Wang, L. J.,et al."Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study".JOURNAL OF CHEMICAL PHYSICS 128.19(2008).