Effects of vacancy defects on the electronic and magnetic properties of monolayer CrOCl

Abstract Two-dimensional intrinsic ferromagnetic materials have received considerable attention for their potential applications in spintronic devices. The possible defects during experimental synthesis can affect the properties of magnets. However, the study of vacancies in two-dimensional ferromagnetic CrOCl is still lacking. Based on first-principles calculations, we investigate the electronic and magnetic properties of monolayer CrOCl by introducing vacancies. Vacancies transform monolayer CrOCl from semiconductor to half-metal. The magnetic moment of monolayer CrOCl can be modulated depending on the types of vacancies. Vacancy defects enhance the magnetic anisotropy of monolayer CrOCl but not alter the easy axis. By varying the concentration of Cl vacancy in monolayer CrOCl, the electronic property can be tuned from semiconductor to half-metal, the magnetic anisotropy can be improved by 133% compared to the pristine one. The controllability of the transition from ferromagnetic semiconductor to half-metallicity in monolayer CrOCl makes it an ideal spintronic material for spin injection and spin transport.