Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

doi:10.1088/1674-1056/28/3/037301

中国物理B ›› 2019, Vol. 28 ›› Issue (3): 37301-037301.doi: 10.1088/1674-1056/28/3/037301

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

Xin He(贺欣), Ji-Biao Li(李佶彪)

1 School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China;
2 Dazhou Industrial Technology Institute of Intelligent Manufacturing, Dazhou 635000, China;
3 Chongqing Key Laboratory Bond Engineering and Advanced Materials Technology(EBEAM), Yangtze Normal University, Chongqing 408100, China

收稿日期:2018-09-10 修回日期:2019-01-15 出版日期:2019-03-05 发布日期:2019-03-05
通讯作者: Xin He E-mail:18398818113@163.com
基金资助:
Project supported by Research Funds of Sichuan University of Arts and Science, China (Grant No. 2012Z009Y).

Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

Xin He(贺欣)^1,2, Ji-Biao Li(李佶彪)³

1 School of Intelligent Manufacturing, Sichuan University of Arts and Science, Dazhou 635000, China;
2 Dazhou Industrial Technology Institute of Intelligent Manufacturing, Dazhou 635000, China;
3 Chongqing Key Laboratory Bond Engineering and Advanced Materials Technology(EBEAM), Yangtze Normal University, Chongqing 408100, China

Received:2018-09-10 Revised:2019-01-15 Online:2019-03-05 Published:2019-03-05
Contact: Xin He E-mail:18398818113@163.com
Supported by:
Project supported by Research Funds of Sichuan University of Arts and Science, China (Grant No. 2012Z009Y).

摘要/Abstract

摘要：

Using first-principles calculations based on density functional theory (DFT), the structural and electronic properties of hydrogenated antimonene have been systematically investigated. Phonon dispersion and molecular dynamics (MD) simulation reveal that fully hydrogenated (FH) antimonene has high dynamic stability and could be synthesized. A new σ-type Dirac cone related to Sb-p_x,y orbitals is found in FH antimonene, which is robust to tensile strain. Noticeably, the spin orbital coupling (SOC) opens a quantum spin Hall (QSH) gap of 425 meV at the Dirac cone, sufficiently large for practical applications at room temperature. Semi-hydrogenated antimonene is a non-magnetic metal. Our results show that FH antimonene may have great potential applications in next generation high-performance devices.

关键词: antimonene, Dirac cone, quantum spin Hall (QSH) insulator, hydrogenated, first-principles calculations

Abstract:

Key words: antimonene, Dirac cone, quantum spin Hall (QSH) insulator, hydrogenated, first-principles calculations

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Mq (Elemental semiconductors)

贺欣, 李佶彪. Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study[J]. 中国物理B, 2019, 28(3): 37301-037301.

Xin He(贺欣), Ji-Biao Li(李佶彪). Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study[J]. Chin. Phys. B, 2019, 28(3): 37301-037301.

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Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study

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