Density functional theory calculations on the migration of a boron atom adsorbed on a hexagonal boron nitride sheet.

Abstract

DFT calculations were preformed on a single-layer hexagonal boron nitride nanosheet (BNNS) with a boron adatom. Different adsorption sites for the B adatom were investigated and an adsorption site on a B-N bridge site was found to have the highest binding energy. Based on the found adsorption sites a diffusion pathway was found consisting of two hops that would allow the B adatom to move between unit cells. This path was investigated with selective dynamics and the nudged elastic band (NEB) method. The energy barriers of the resulting path turned out to be sufficiently low to allow the B adatom to diffuse throughout the BNNS at room temperature.