Magnetism and piezoelectricity of hexagonal boron nitride with triangular vacancy

doi:10.1088/1674-1056/27/1/016301

Abstract

First-principle calculations reveal that the configuration system of hexagonal boron nitride (h-BN) monolayer with triangular vacancy can induce obvious magnetism, contrary to that of the nonmagnetic pristine boron nitride monolayer. Interestingly, the h-BN with boron atom vacancy (V_B-BN) displays metallic behavior with a total magnetic moment being 0.46μ_B per cell, while the h-BN with nitrogen atom vacancy (V_N-BN) presents a half-metallic characteristic with a total magnetic moment being 1.0μ_B per cell. Remarkably, piezoelectric stress coefficient e₁₁ of the V_N-BN is about 1.5 times larger than that of pristine h-BN. Furthermore, piezoelectric strain coefficient d₁₁ (12.42 pm/V) of the V_N-BN is 20 times larger than that of pristine h-BN and also one order of magnitude larger than the value for the h-MoS₂ monolayer, which is mainly due to the spin-down electronic state in the V_N-BN system. Our study demonstrates that the nitrogen atom vacancies can be an efficient route to tailoring the magnetic and piezoelectric properties of h-BN monolayer, which have promising performances for potential applications in nano-electromechanical systems (NEMS) and nanoscale electronics devices.

Keywords: first-principle magnetism piezoelectric nano-electromechanical systems

Received: 12 October 2017
Revised: 16 November 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	75.70.Ak	(Magnetic properties of monolayers and thin films)
	77.65.Ly	(Strain-induced piezoelectric fields)
	85.85.+j	(Micro- and nano-electromechanical systems (MEMS/NEMS) and devices)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11474123) and the Natural Science Foundation of Jilin Province, China (Grant No. 20170101154JC).

Corresponding Authors: Xiao-Chun Wang
E-mail: wangxiaochun@jlu.edu.cn

Cite this article:

Lu-Si Zhao(赵路丝), Chun-Ping Chen(陈春平), Lin-Lin Liu(刘林林), Hong-Xia Yu(于洪侠), Yi Chen(陈怡), Xiao-Chun Wang(王晓春) Magnetism and piezoelectricity of hexagonal boron nitride with triangular vacancy 2018 Chin. Phys. B 27 016301

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