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

Abstract

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 3.00μ_B, while a single N vacancy causes a weaker magnetization with a total magnetic moment of 0.52μ_B. In both cases, the magnetism originates mainly from the atoms closest to the defect site. Significant magnetization is also reached by doping with acceptor impurities. Specifically, a total magnetic moment of 2.00μ_B is obtained by doping with alkali metals (Li and Na) in the Sc sublattice and with B in the N sublattice. Doping with alkaline earth metals (Be and Mg) in the Sc sublattice and with C in the N sublattice induces a value of 1.00μ_B. In these cases, either magnetic semiconducting or half-metallicity characteristics arise in the ScN monolayer, making it a prospective 2D spintronic material. In contrast, no magnetism is induced by doping with donor impurities (O and F atoms) in the N sublattice. An O impurity metallizes the monolayer; meanwhile, F doping leads to a large band-gap reduction of the order of 82%, widening the working regime of the monolayer in optoelectronic devices. The results presented herein may introduce efficient methods to functionalize the ScN monolayer for optoelectronic and spintronic applications.