Modifying the electronic and magnetic properties of the scandium nitride semiconductor monolayer via vacancies and doping

In this work, the effects of vacancies and doping on the electronic and magnetic properties of the stable scandium nitride (ScN) monolayer are investigated using first-principles calculations. The pristine monolayer is a two-dimensional (2D) indirect-gap semiconductor material with an energy gap of 1.59(2.84) eV as calculated using the GGA-PBE (HSE06) functional. The projected density of states, charge distribution, and electron localization function assert its ionic character generated by the charge transfer from the Sc atoms to the N atoms. The monolayer is magnetized by a single Sc vacancy with a total magnetic moment of 3.00