Atomic structure of amorphous CdO from first principles simulations
JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.412, ss.11-15, 2015 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 412
- Basım Tarihi: 2015
- Doi Numarası: 10.1016/j.jnoncrysol.2015.01.001
- Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.11-15
- Abdullah Gül Üniversitesi Adresli: Evet
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.