Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach

doi:10.1063/1.4887538

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	Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach
	Xi, Jinyang 1; Wang, Dong 1; Yi, Yuanping 2; Shuai, Zhigang 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-07-21
卷号	141 期号:3
ISSN号	0021-9606
DOI	10.1063/1.4887538
英文摘要	Electron-phonon couplings and charge transport properties of alpha-and gamma-graphyne nanosheets were investigated from first-principles calculations by using the density-functional perturbation theory and the Boltzmann transport equation. Wannier function-based interpolation techniques were applied to obtain the ultra-dense electron-phonon coupling matrix elements. Due to the localization feature in Wannier space, the interpolation based on truncated space is found to be accurate. We demonstrated that the intrinsic electron-phonon scatterings in these two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures. In contrast, the high-frequency optical phonons play appreciable roles only at high temperature regimes. The electron mobilities of alpha-and gamma-graphynes are predicted to be similar to 10(4) cm(2) V-1 s(-1) at room temperature. (C) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000340711300038
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/53223]
专题	中国科学院化学研究所
通讯作者	Xi, Jinyang
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	Xi, Jinyang,Wang, Dong,Yi, Yuanping,et al. Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(3).
APA	Xi, Jinyang,Wang, Dong,Yi, Yuanping,&Shuai, Zhigang.(2014).Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach.JOURNAL OF CHEMICAL PHYSICS,141(3).
MLA	Xi, Jinyang,et al."Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach".JOURNAL OF CHEMICAL PHYSICS 141.3(2014).