Intrinsic Metallic and Semiconducting Cubic Boron Nitride Nanofilms

Abstract

We show by density functional theory calculations with both hybrid and semilocal functionals that cubic boron nitride (111) nanofilms are intrinsically metallic and even turn into semiconductors once the thickness is less than 0.69 nm, which is in sharp contrast to the known insulating nature of boron nitride materials. The exceptional metallic or semiconducting band gap is due to a combined effect of thickness-dependent inbuilt electric polarization and labile near-gap states unique in the polar nanofilms. The band gap and dipole moment of the nanofilms can be further significantly tuned by applying an in-plane strain. These distinguished features of the boron nitride nanofilms are robust to surface passivation and can be enhanced by hybridizing with diamond films, thereby opening an exciting prospect of using the versatile cubic nanofilms in future electronic and piezoelectric devices.