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

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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.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 51671142, U1632152, and 51661145026) and the Key Project of Natural Science Foundation of Tianjin City (Grant No. 16JCZDJC37300).

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Authors and Affiliations

  1. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, School of Science, Tianjin University, Tianjin, 300354, China

    Qi Pei & Wen-Bo Mi

  2. School of Electrical and Electronic Engineering, Tianjin University of Technology, Tianjin, 300384, China

    Xiao-Cha Wang

  3. Key Laboratory for Green Chemical Technology of the Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300354, China

    Ji-Jun Zou

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  1. Qi Pei
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Correspondence to Wen-Bo Mi.

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Pei, Q., Wang, XC., Zou, JJ. et al. Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3. Front. Phys. 13, 137105 (2018). https://doi.org/10.1007/s11467-018-0796-9

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