Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3
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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.
Keywordstwo-dimensional semiconductor MnPSe3 strain engineering electronic structure magnetic coupling
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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