Half-Metallicity in Co-Doped WSe2 Nanoribbons

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	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.
刊名	AMER CHEMICAL SOC
	2017-11-08
卷号	9 期号:44 页码:38796-38801
关键词	Half-metal Transition-metal Dichalcogenides Doping Spintronics Density Functional Theory Calculations
ISSN号	1944-8244
英文摘要	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.
学科主题	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
语种	英语
资助机构	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)
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78980]
专题	金属研究所_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.