Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study

doi:10.1088/1361-648X/aa8d9b

	Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study
	Lu,Ruifeng 1,2; Wu,Tao 1,2; Deng,Kaiming 2; Deng,Weiqiao 1
刊名	Journal of Physics: Condensed Matter
	2017-10-20
卷号	29 期号:45
关键词	BNCx carrier mobility density functional theory Boltzmann transport theory nanoelectronics
ISSN号	0953-8984
DOI	10.1088/1361-648X/aa8d9b
英文摘要	Abstract BNCx monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNCx (x??=??1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02?eV) among all the structures while other BNCx monolayers are semiconductors with band gap ranging from 0.51 eV to 1.32?eV. The carrier mobility of BNCx varies considerably from tens to millions of cm2 V?1 s?1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNCx monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along the y direction and electron mobility along the x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNCx layered materials with the proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices.
语种	英语
出版者	IOP Publishing
WOS记录号	IOP:0953-8984-29-45-AA8D9B
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/167070]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China 2.Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People’s Republic of China
推荐引用方式 GB/T 7714	Lu,Ruifeng,Wu,Tao,Deng,Kaiming,et al. Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study[J]. Journal of Physics: Condensed Matter,2017,29(45).
APA	Lu,Ruifeng,Wu,Tao,Deng,Kaiming,&Deng,Weiqiao.(2017).Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study.Journal of Physics: Condensed Matter,29(45).
MLA	Lu,Ruifeng,et al."Diverse carrier mobility of monolayer BNCx: a combined density functional theory and Boltzmann transport theory study".Journal of Physics: Condensed Matter 29.45(2017).