Stability prediction and electronic properties study of silicon-rich silicon carbide

Silicon-rich silicon carbide structures which are thermodynamically stable can be used in applications without requiring a pure grade of Silicon or pure grade of silicon carbide materials. Density functional theory (DFT) calculations were used to examine the stability of various structures of silicon carbide in order to produce stable structures of silicon-rich silicon carbide materials. Since we found that changing the configuration of carbon atoms which are replaced by silicon atoms play a significant role in getting stable structures as well as lower band gaps, we investigated different configurations of silicon and carbon atoms in these silicon carbide structures to obtain suitable silicon-rich silicon carbide materials with tailored band gaps. We have studied the electronic structures of these structures as well.