Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe 3

• Published in: Frontiers of physics Vol. 13; no. 4; p. 137105
• Main Authors: Pei, Qi, Wang, Xiao-Cha, Zou, Ji-Jun, Mi, Wen-Bo
• Format: Journal Article
• Language: English
• Published: Higher Education Press 2018
• Subjects: electronic structure; magnetic coupling; MnPSe 3; strain engineering; two-dimensional semiconductor
• ISSN: 2095-0462; 2095-0470
• DOI: 10.1007/s11467-018-0796-9

The electronic structures and magnetic properties of strained monolayer MnPSe 3 are investigated systematically via first-principles calculations. It is found that the magnetic ground state of monolayer MnPSe 3 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 MnPSe 3 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 MnPSe 3 a promising candidate for spintronics.