Half-Metallicity in Co-Doped WSe2 Nanoribbons

IMR OpenIR

	Half-Metallicity in Co-Doped WSe2 Nanoribbons
	Xu, Runzhang; Liu, Bilu; Zou, Xiaolong; Cheng, Hui-Ming; Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
	2017-11-08
发表期刊	AMER CHEMICAL SOC
ISSN	1944-8244
卷号	9 期号:44 页码:38796-38801
摘要	The recent development of two-dimensional transition-metal dichalcogenides in electronics and optoelelectronics has triggered the exploration in spintronics, with high demand in search for half-metallicity in these systems. Here, through density functional theory (DFT) calculations, we predict robust half metallic behaviors in Co-edge-doped WSe2 nanoribbons (NRs). With electrons partially occupying the antibonding state consisting of Co 3d(yz) and Se 4p(z) orbitals, the system becomes spin-polarized due to the defect-state-induced Stoner effect and the strong exchange splitting eventually gives rise to the half-metallicity. The half-metal gap reaches 0.15 eV on the DFT generalized gradient approximation level and increases significantly to 0.67 eV using hybrid functional. Furthermore, we find that the half-metallicity sustains even under large external strain and relatively low edge doping concentration, which promises the potential of such Co-edge-doped WSe2 NRs in spintronics applications.; The recent development of two-dimensional transition-metal dichalcogenides in electronics and optoelelectronics has triggered the exploration in spintronics, with high demand in search for half-metallicity in these systems. Here, through density functional theory (DFT) calculations, we predict robust half metallic behaviors in Co-edge-doped WSe2 nanoribbons (NRs). With electrons partially occupying the antibonding state consisting of Co 3d(yz) and Se 4p(z) orbitals, the system becomes spin-polarized due to the defect-state-induced Stoner effect and the strong exchange splitting eventually gives rise to the half-metallicity. The half-metal gap reaches 0.15 eV on the DFT generalized gradient approximation level and increases significantly to 0.67 eV using hybrid functional. Furthermore, we find that the half-metallicity sustains even under large external strain and relatively low edge doping concentration, which promises the potential of such Co-edge-doped WSe2 NRs in spintronics applications.
部门归属	[xu, runzhang ; liu, bilu ; zou, xiaolong ; cheng, hui-ming] tsinghua univ, tsinghua berkeley shenzhen inst, low dimens mat & devices lab, shenzhen 518055, guangdong, peoples r china ; [cheng, hui-ming] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, liaoning, peoples r china
关键词	Half-metal Transition-metal Dichalcogenides Doping Spintronics Density Functional Theory Calculations
学科领域	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
资助者	Development and Reform Commission of Shenzhen Municipality under the "Low-Dimensional Materials and Devices Discipline"; Youth 1000-Talent Program of China; Tsinghua-Berkeley Shenzhen Institute (TBSI)
收录类别	SCI
语种	英语
WOS记录号	WOS:000415140800068
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/78980
专题	中国科学院金属研究所
通讯作者	Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
推荐引用方式 GB/T 7714	Xu, Runzhang,Liu, Bilu,Zou, Xiaolong,et al. Half-Metallicity in Co-Doped WSe2 Nanoribbons[J]. AMER CHEMICAL SOC,2017,9(44):38796-38801.
APA	Xu, Runzhang,Liu, Bilu,Zou, Xiaolong,Cheng, Hui-Ming,&Zou, XL .(2017).Half-Metallicity in Co-Doped WSe2 Nanoribbons.AMER CHEMICAL SOC,9(44),38796-38801.
MLA	Xu, Runzhang,et al."Half-Metallicity in Co-Doped WSe2 Nanoribbons".AMER CHEMICAL SOC 9.44(2017):38796-38801.