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

作　　者：Qi Pei Xiao-Cha Wang Ji-Jun ZOU Wen-Bo Mi 

机构地区：[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

出　　处：《Frontiers of physics》2018年第4期167-174,共8页物理学前沿（英文版）

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

摘　　要：The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated sys- tematically 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 char- acteristics 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.The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated sys- tematically 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 char- acteristics 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.

关 键 词：two-dimensional semiconductor MnPSe3 strain engineering electronic structure magnetic coupling 

分 类 号：O613.71[理学—无机化学] O482.523[理学—化学]