کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1480828 | 1510430 | 2015 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Atomic structure of amorphous CdO from first principles simulations Atomic structure of amorphous CdO from first principles simulations](/preview/png/1480828.png)
• The atomic structure of amorphous CdO is modeled using ab initio molecular dynamics simulations.
• The model has a partially different short range order.
• The model is highly defective.
• Amorphous CdO possesses semiconducting properties.
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.
Journal: Journal of Non-Crystalline Solids - Volume 412, 15 March 2015, Pages 11–15