Strain-tunable magnetic and electronic properties of a CuCl3 monolayer

Abstract

Recently, theoretical search has found that a two-dimensional CuCl₃ monolayer is a ferromagnetic semiconductor. Here, we apply density functional theory to study its geometrical structure, magnetic and electronic properties under the influence of a biaxial strain ε. It is found that the CuCl₃ monolayer exhibits ferromagnetic ordering at the ground state with ε = 0 and its Curie temperature increases monotonously with respect to the biaxial strain, which can be increased to about 100 K at 10% tensile strain. When a compressive strain of about 6.8% is applied, a transition from the ferromagnetic to the antiferromagnetic state occurs. In addition to the transition of the magnetic ground state, the electronic band gaps of spin-up and spin-down electrons undergo direct–indirect and indirect–direct–indirect transitions at the tensile strains, respectively. The tunable magnetic and electronic properties investigated in this work are helpful in understanding the magnetism in the CuCl₃ monolayer, which is useful for the design of spintronic devices based on ferromagnetic semiconductors.