Atomic structure of amorphous CdO from first principles simulations

• 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.