Electronic and Magnetic Properties of Two-Dimensional Crx2 Under Vacancy and Strain Effects

Abstract

Two-dimensional materials with intrinsic magnetism are considered as ideal candidate for spintronic application. Herein, we investigated the effect of vacancy and strain on the electronic and magnetic properties of two-dimensional CrX2 (X=S, Se, Te). Perfect CrX2 was predicted to be nonmagnetic semiconductor. After considering the Cr vacancy, CrS2 and CrSe2 behave as ferromagnetic metal and semiconductor, and CrTe2 is antiferromagnetic metal. CrX2 with Cr vacancy and biaxial strain exhibits a rich phase diagram. Finally, we discuss the mechanism of vacancy induced magnetism and strain induced phase transition. Our research may offer some valuable hints for the application of CrX2 in spintronic devices.

Keywords: Vacancy, Strain, electronic structure, magnetic properties