Hydrogenated amorphous boron nitride: A first principles study

Abstract The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (ɑ-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ɑ-BN and the hydrogenated (ɑ-BN:H) models with four different hydrogen concentrations reveals that although their short-range order is mainly similar to each other, hydrogenation yields some noticeable amendments on the local structure of a-BN. Hydrogenation suppresses the formation of twofold coordinated chain-like structures and tetragonal-like rings and leads to more sp2 and even sp3 hybridizations. It is also observed that the formation of N H bonding is more favorable than that of the B H bonding in the ɑ-BN:H configurations. Furthermore hydrogenation is found to have an insignificant impact on the electronic structure of ɑ-BN.