Uchoyuk, Tevhide AycaDurandurdu, Murat2025-09-252025-09-2520180022-30931873-4812https://doi.org/10.1016/j.jnoncrysol.2018.08.021https://hdl.handle.net/20.500.12573/3961Durandurdu, Murat/0000-0001-5636-3183;The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (alpha-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of alpha-BN and the hydrogenated (alpha-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 alpha-BN. Hydrogenation suppresses the formation of twofold coordinated chain-like structures and tetragonal-like rings and leads to more sp(2) and even sp(3) hybridizations. It is also observed that the formation of N-H bonding is more favorable than that of the B-H bonding in the alpha-BN:H configurations. Furthermore hydrogenation is found to have an insignificant impact on the electronic structure of alpha-BN.eninfo:eu-repo/semantics/closedAccessAmorphousBoron NitrideHydrogenationEditorial10.1016/j.jnoncrysol.2018.08.0212-s2.0-85054334125