Hydrogenated amorphous boron nitride: A first principles study


Uchoyuk T. A. , DURANDURDU M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.502, ss.159-163, 2018 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 502
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.jnoncrysol.2018.08.021
  • Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Sayfa Sayısı: ss.159-163

Özet

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.