Quantum spin Hall phase in Mo2M2C3O2 (M = Ti, Zr, Hf) MXenes

doi:10.1039/c6tc04560j

	Quantum spin Hall phase in Mo2M2C3O2 (M = Ti, Zr, Hf) MXenes
	Si, Chen 1,2; You, Jinxuan 1; Shi, Wujun3,4 ; Zhou, Jian 1,2; Sun, Zhimei 1,2
	2016
发表期刊	JOURNAL OF MATERIALS CHEMISTRY C (IF:5.7[JCR-2023],6.0[5-Year])
ISSN	2050-7526
卷号	4 期号:48 页码:11524-11529
发表状态	已发表
DOI	10.1039/c6tc04560j
摘要	The quantum spin Hall (QSH) phase is a peculiar physical phenomenon characterized by topologically protected helical edge states, with potential applications in lower-power electronics and spintronics. Here, using first-principles calculations, we predict the QSH phase in Mo2M2C3O2 (M = Ti, Zr, or Hf), new members with ordered structures in the family of two-dimensional transition metal carbides (MXenes). The QSH phase which is confirmed by the nontrivial Z(2) topological invariant and Dirac edge states arises from a d-d band inversion between the M-d(xy,x2-y2) and the Mo-d(z2) orbitals and a spin-orbital coupling (SOC)-induced splitting of the M-d(xy,x2-y2) orbital at the G point. With different M atoms, the QSH gap of Mo2M2C3O2 ranges from 38 to 152 meV. These findings will broaden the scientific and technological impacts of both QSH materials and MXenes.
收录类别	SCI ; EI
语种	英语
资助项目	State key laboratory of low dimensional quantum physics[KF201508]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000390787600020
出版者	ROYAL SOC CHEMISTRY
EI入藏号	20165103135598
EI主题词	Calculations ; Carbides ; Hafnium ; Molybdenum ; Quantum theory ; Topology ; Transition metals
EI分类号	Metallurgy and Metallography:531 ; Molybdenum and Alloys:543.3 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Inorganic Compounds:804.2 ; Mathematics:921 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4 ; Quantum Theory; Quantum Mechanics:931.4
WOS关键词	2-DIMENSIONAL TITANIUM CARBIDE ; TRANSITION-METAL CARBIDES ; TOPOLOGICAL INSULATORS ; WANNIER FUNCTIONS ; SURFACE ; PREDICTION ; CAPACITANCE
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/1977
专题	物质科学与技术学院_PI研究组_颜丙海组物质科学与技术学院_PI研究组_李刚组硬x射线自由电子激光装置项目
通讯作者	Si, Chen; Sun, Zhimei
作者单位	1.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China 2.Beihang Univ, Int Res Inst Multidisciplinary Sci, Ctr Integrated Computat Mat Engn, Beijing 100191, Peoples R China 3.Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany 4.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Si, Chen,You, Jinxuan,Shi, Wujun,et al. Quantum spin Hall phase in Mo2M2C3O2 (M = Ti, Zr, Hf) MXenes[J]. JOURNAL OF MATERIALS CHEMISTRY C,2016,4(48):11524-11529.
APA	Si, Chen,You, Jinxuan,Shi, Wujun,Zhou, Jian,&Sun, Zhimei.(2016).Quantum spin Hall phase in Mo2M2C3O2 (M = Ti, Zr, Hf) MXenes.JOURNAL OF MATERIALS CHEMISTRY C,4(48),11524-11529.
MLA	Si, Chen,et al."Quantum spin Hall phase in Mo2M2C3O2 (M = Ti, Zr, Hf) MXenes".JOURNAL OF MATERIALS CHEMISTRY C 4.48(2016):11524-11529.