Strain modulating half-metallicity of semifluorinated GaN nanosheets

Abstract

Strain-dependent half-metallicity of two-bilayer GaN nanosheets (NSs) with fluorinated Ga atoms is studied using density-functional theory. Our results demonstrate that the band gaps in spin-up states and half-metallic gaps vary with biaxial strain and uniaxial compressive strain along the zigzag direction, while the metallic behaviors in spin-down states remain regardless of strain. However, biaxial strain has a better effect on the half-metallicity. Semifluorinated GaN NSs may undergo a structural phase transition from wurtzite to graphite-like phase at high biaxial tension. Therefore, biaxial strain tuning half-metallicity efficiently could provide a viable route to GaN-based spintronic nanodevices.