Tunable Electronic Structure and Magnetic Coupling in Strained Two-Dimensional Semiconductor MnPSe3

TL;DR

This study systematically explores how biaxial strain influences the electronic and magnetic properties of monolayer MnPSe3, revealing strain-induced magnetic phase transitions and its potential for spintronic applications.

Contribution

It demonstrates that biaxial strain can control magnetic states in MnPSe3, including inducing an AFM-FM transition, and identifies its intrinsic half-semiconducting nature with large spin splitting.

Findings

Biaxial tensile strain about 13% induces AFM-FM transition.

Monolayer MnPSe3 is an intrinsic half semiconductor.

Magnetic coupling is highly sensitive to structural deformation.

Abstract

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