Atomic structure of amorphous CdO from first principles simulations


Durandurdu M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, vol.412, pp.11-15, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 412
  • Publication Date: 2015
  • Doi Number: 10.1016/j.jnoncrysol.2015.01.001
  • Title of Journal : JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Page Numbers: pp.11-15

Abstract

Amorphous CdO (a-CdO) is obtained by cooling the liquid at a sufficiently fast cooling rate using first-principles simulations. The topology of the amorphous model is examined using a variety of analyzing techniques. The local structural arrangement of a-CdO is found to be partially similar to that of crystalline phase. The model is chemically ordered but consists of a significant amount of coordination defects. a-CdO is predicted to be a semiconductor with a band gap energy less than the crystalline state. It is likely that a-CdO might serve as a novel electronic material. (C) 2015 Elsevier B.V. All rights reserved.