Atomic structure of amorphous CdO from first principles simulations

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.