Atomic structure of amorphous CdO from first principles simulations


Durandurdu M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.412, ss.11-15, 2015 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 412
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.jnoncrysol.2015.01.001
  • Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Sayfa Sayısı: ss.11-15

Özet

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.