Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study


Durandurdu M.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, vol.98, no.4, pp.1095-1098, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 98 Issue: 4
  • Publication Date: 2015
  • Doi Number: 10.1111/jace.13406
  • Title of Journal : JOURNAL OF THE AMERICAN CERAMIC SOCIETY
  • Page Numbers: pp.1095-1098

Abstract

Amorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix are proposed for a-AlN. The model is chemically ordered and dominantly fourfold coordinated, but its short-range order is partially different from the crystalline morphology due to the nanoclusters. The model is semiconducting with a theoretical band gap of 1.7eV.