First Principles Study of Surface Properties for Silicon Carbide-Derived Structures

Abstract

Using first-principles ultra-soft pseudo-potential approach of the plane wave based on the density functional theory (DFT), we investigated the surface properties for silicon carbide-derived structure (i.e. SiCDS). The calculated results show that, movement of C and Si atoms caused by Si removal results in surface structural changing, and a nanoporous surface feature can be observed on the SiCDS surfaces when more Si atoms are removed. The mulliken population analysis indicates that the Si removal leads to the stronger chemical bonds between C–Si and the formation of new stronger chemical bands between C–C. From the density of states, as the Si removal proportion increases, C2p becomes gradually dominant in the SiCDS surface state electrons. Moreover, the Si removal leads to evidently different band gaps, indicating that the conductivity for SiCDS surface structures can be adjusted through the Si removal.