Effect of strain on the electronic and magnetic properties of an Fe-doped WSe2 monolayer

Abstract

We investigate the electronic and magnetic properties of an Fe-doped single-layer WSe₂ sheet with strain from −10% to 10% using first-principles methods based on density functional theory. In our calculation, an Fe-doped WSe₂ monolayer is a magnetic semiconductor without strain. With the tensile strain increasing, its magnetic moment increases slightly, and the system shows a half-metal feature from 4% to 9% and transforms to a metal at 10% strain. The largest half-metallic gap is 0.183 eV at 4% tensile strain. However, with compressive strain increasing, its magnetic moment decreases slightly and disappears from −5% to −10%, and the system transforms from half-metallic to metallic. Fe-doped WSe₂ can endure strain from −4% to 10%. Our studies predict Fe-doped WSe₂ monolayers under strain to be candidates for dilute magnetic semiconductors. Moreover, the formation energy calculations also indicate that it is energy favorable and relatively easier to incorporate Fe atom into the WSe₂ monolayer under Se-rich experimental conditions.