Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films

doi:10.1088/1674-1056/27/8/087305

Abstract We propose a new type of quantum spin Hall (QSH) insulator in chemically functionalized As (110) and Sb (110) film. According to first-principles calculations, we find that metallic As (110) and Sb (110) films become QSH insulators after being chemically functionalized by hydrogen (H) or halogen (Cl and Br) atoms. The energy gaps of the functionalized films range from 0.121 eV to 0.304 eV, which are sufficiently large for practical applications at room temperature. The energy gaps originate from the spin-orbit coupling (SOC). The energy gap increases linearly with the increase of the SOC strength λ/λ₀. The Z₂ invariant and the penetration depth of the edge states are also calculated and studied for the functionalized films.

Keywords: quantum spin Hall insulators density functional theory (DFT) chemical functionalization As (110) and Sb (110) film Z₂ topological invariants

Received: 22 April 2018
Revised: 18 May 2018
Accepted manuscript online:

PACS:	73.43.Cd	(Theory and modeling)
	73.43.-f	(Quantum Hall effects)
	73.20.-r	(Electron states at surfaces and interfaces)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11474197, U1632272, and 11521404).

Corresponding Authors: Weidong Luo
E-mail: wdluo@sjtu.edu.cn

Cite this article:

Xiahong Wang(王夏烘), Ping Li(李平), Zhao Ran(冉召), Weidong Luo(罗卫东) Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films 2018 Chin. Phys. B 27 087305

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Quantum spin Hall insulators in chemically functionalized As (110) and Sb (110) films

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