| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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Abstract 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-px,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.
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Received: 10 September 2018
Revised: 15 January 2019
Accepted manuscript online:
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PACS:
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73.20.At
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(Surface states, band structure, electron density of states)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Mq
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(Elemental semiconductors)
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| Fund: Project supported by Research Funds of Sichuan University of Arts and Science, China (Grant No. 2012Z009Y). |
Corresponding Authors:
Xin He
E-mail: 18398818113@163.com
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Cite this article:
Xin He(贺欣), Ji-Biao Li(李佶彪) Hydrogenated antimonene as quantum spin Hall insulator: A first-principles study 2019 Chin. Phys. B 28 037301
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