Hydrogenated amorphous boron nitride: A first principles study

Uchoyuk T. A., DURANDURDU M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, vol.502, pp.159-163, 2018 (SCI-Expanded) identifier

  • Publication Type: Article / Editorial Material
  • Volume: 502
  • Publication Date: 2018
  • Doi Number: 10.1016/j.jnoncrysol.2018.08.021
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.159-163
  • Abdullah Gül University Affiliated: Yes


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.