Hydrogenated amorphous boron nitride: A first principles study

Abstract

The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and the hydrogenated (?-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 NH bonding is more favorable than that of the BH bonding in the ?-BN:H configurations. Furthermore hydrogenation is found to have an insignificant impact on the electronic structure of ?-BN.