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

E. F. Rosso, R. J. Baierle, W. Orellana, R. H. Miwa

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

The structural and electronic properties of pristine and H-passivated C-terminated β-SiC(0 0 1)-c(2 × 2) surface are addressed by ab initio calculations. Here, we verify the formation of C chains composed by double-bonded dimers rows (C=C), separated by triple-bonded bridged dimers (CC). The surface states near the bandgap are confined along the C=C 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 C=C dimer rows. Somewhat similar to that recently reported on the Si-rich termination, but 0.8 eV 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.

Idioma originalInglés
Páginas (desde-hasta)1753-1757
Número de páginas5
PublicaciónApplied Surface Science
Volumen357
DOI
EstadoPublicada - 1 ene 2015

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