Robust half-metallicity in nonmetal atoms intercalated two-dimensional GaN bilayer

Abstract

Transition metal-free half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. By employing density functional theory calculations, we revealed that F-intercalated GaN bilayers exhibit robust p orbital-based half-metallicity against the intercalant concentration and biaxial strain of −10% to 10%. The stable half-metallicity results from a spontaneous phase transition through Stoner instability and can be attributed to unusually high density of states near the Fermi level due to the quasi-flat bands. These findings provide a strategy to design transition-metal free half-metallic materials for futuristic spintronic applications.