First-principles study of indium nitride monolayers doped with alkaline earth metals

Abstract

Element doping has been widely employed to modify the ground state properties of two-dimensional (2D) materials. In this work, the effects of doping with alkaline earth metals (AEMs) on the structural, electronic, and magnetic properties of indium nitride (InN) monolayers are investigated using first-principles calculations based on density functional theory. In a graphene-like honeycomb structure, the InN monolayer possesses good dynamical and thermal stability, and exhibits an indirect gap semiconductor character with a band gap of 0.37 (1.48) eV as determined by using the PBE(HSE06) functional. A single In vacancy leads to the emergence of a magnetic semiconductor character, where magnetic properties with a large total magnetic moment of 3.00 μ_B are produced mainly by the N atoms closest to the defect site. The incorporation of AEMs impurities causes local structural distortion due to the difference in atomic size, where Mg and Ca doping processes are energetically most favorable. Half-metallicity is induced by the partial occupancy of the N-2p orbital, which is a consequence of having one valence electron less. In these cases, the total magnetic moment of 1.00 μ_B mainly originates from N atoms neighboring the dopants. Further increasing the doping level preserves the half-metallic character, where N atoms play a key role on the magnetism of the highly doped systems. Results presented herein suggest the In replacement by AEMs impurities is an effective approach to make prospective spintronic 2D materials from InN monolayers.