Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe<sub>3</sub>

doi:10.1007/s11467-018-0796-9

Front. Phys.

2018, Vol. 13

Issue (4) : 137105 https://doi.org/10.1007/s11467-018-0796-9

RESEARCH ARTICLE

Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe₃

Qi Pei¹, Xiao-Cha Wang², Ji-Jun Zou³, Wen-Bo Mi¹(

)

¹. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, School of Science, Tianjin University, Tianjin 300354, China
². School of Electrical and Electronic Engineering, Tianjin University of Technology, Tianjin 300384, China
³. Key Laboratory for Green Chemical Technology of the Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300354, China

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Abstract

The electronic structures and magnetic properties of strained monolayer MnPSe₃ are investigated systematically via first-principles calculations. It is found that the magnetic ground state of monolayer MnPSe₃ can be significantly affected by biaxial strain engineering, while the semiconducting characteristics are well-preserved. Owing to the sensitivity of the magnetic coupling towards structural deformation, a biaxial tensile strain of approximately 13% can lead to an antiferromagnetic (AFM)- ferromagnetic (FM) transition. The strain-dependent magnetic stability is mainly attributed to the competition of the direct AFM interaction and indirect FM superexchange interaction between the two nearest-neighbor Mn atoms. In addition, we find that FM MnPSe₃ is an intrinsic half semiconductor with large spin exchange splitting in the conduction bands, which is crucial for the spin-polarized carrier injection and detection. The sensitive interdependence among the external stimuli, electronic structure, and magnetic coupling makes monolayer MnPSe₃ a promising candidate for spintronics.

Keywords two-dimensional semiconductor MnPSe₃ strain engineering electronic structure magnetic coupling

Corresponding Author(s): Wen-Bo Mi

Issue Date: 25 May 2018

Cite this article:

Qi Pei,Xiao-Cha Wang,Ji-Jun Zou, et al. Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe₃[J]. Front. Phys. , 2018, 13(4): 137105.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0796-9
https://academic.hep.com.cn/fop/EN/Y2018/V13/I4/137105

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