Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations

Abstract

The structural and electronic properties of pristine and H-passivated C-terminated β-SiC(001)-c(2×2) surface are addressed by ab initio calculations. Here, we verify the formation of C chains composed by double-bonded dimers rows (CC), separated by triple-bonded bridged dimers (CC). The surface states near the bandgap are confined along the CC dimer rows, with no electronic contribution from the CC bridged dimers. After hydrogenation, the C-chains are strongly modified, forming subsurface voids or nanotunnel (NT) structures. By considering a plausible set of energy release steps for increasing hydrogenation, we obtain a C-rich NT ruled by the CC dimer rows. Somewhat similar to that recently reported on the Si-rich termination, but 0.8eV lower in energy. The electronic band structures of both Si-rich and C-rich NTs have been examined within the hybrid HSE06 functional, which are compared with those previously reported using a semilocal functional.