First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability

doi:10.1103/PhysRevB.95.125428

	First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability
	Yan, Jiawei1,2,3 ; Wang, Shizhuo 2,4,5; Xia, Ke 4,5; Ke, Youqi1,2,3
	2017-03-21
发表期刊	PHYSICAL REVIEW B (IF:3.2[JCR-2023],3.3[5-Year])
ISSN	2469-9950
卷号	95 期号:12
发表状态	已发表
DOI	10.1103/PhysRevB.95.125428
摘要	Because disorders are inevitable in realistic nanodevices, the capability to quantitatively simulate the disorder effects on electron transport is indispensable for quantum transport theory. Here, we report a unified and effective first-principles quantum transport method for analyzing effects of chemical or substitutional disorder on transport properties of nanoelectronics, including averaged transmission coefficient, shot noise, and disorder-induced device-to-device variability. All our theoretical formulations and numerical implementations are worked out within the framework of the tight-binding linear muffin tin orbital method. In this method, we carry out the electronic structure calculation with the density functional theory, treat the nonequilibrium statistics by the nonequilbrium Green's function method, and include the effects of multiple impurity scattering with the generalized nonequilibrium vertex correction (NVC) method in coherent potential approximation (CPA). The generalized NVC equations are solved from first principles to obtain various disorder-averaged two-Green's-function correlators. This method provides a unified way to obtain different disorder-averaged transport properties of disordered nanoelectronics from first principles. To test our implementation, we apply the method to investigate the shot noise in the disordered copper conductor, and find all our results for different disorder concentrations approach a universal Fano factor 1/3. As the second test, we calculate the device-to-device variability in the spin-dependent transport through the disordered Cu/Co interface and find the conductance fluctuation is very large in the minority spin channel and negligible in the majority spin channel. Our results agree well with experimental measurements and other theories. In both applications, we show the generalized nonequilibrium vertex corrections play a determinant role in electron transport simulation. Our results demonstrate the effectiveness of the first-principles generalized CPA-NVC for atomistic analysis of disordered nanoelectronics, extending the capability of quantum transport simulation.
收录类别	SCI
语种	英语
资助项目	NNSF-China[61376105] ; NNSF-China[21421003]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000399219200004
出版者	AMER PHYSICAL SOC
WOS关键词	BINARY-ALLOYS ; CONDUCTORS ; DEPENDENCE
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/1461
专题	物质科学与技术学院物质科学与技术学院_PI研究组_柯友启组物质科学与技术学院_博士生
通讯作者	Ke, Youqi
作者单位	1.Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China 2.ShanghaiTech Univ, Sch Phys Sci & Technol, Div Condensed Matter Phys & Photon Sci, Shanghai 201210, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Beijing Normal Univ, Ctr Adv Quantum Studies, Beijing 100875, Peoples R China 5.Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Yan, Jiawei,Wang, Shizhuo,Xia, Ke,et al. First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability[J]. PHYSICAL REVIEW B,2017,95(12).
APA	Yan, Jiawei,Wang, Shizhuo,Xia, Ke,&Ke, Youqi.(2017).First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability.PHYSICAL REVIEW B,95(12).
MLA	Yan, Jiawei,et al."First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability".PHYSICAL REVIEW B 95.12(2017).