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: Article

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 originalEnglish
Páginas (desde-hasta)1753-1757
Número de páginas5
PublicaciónApplied Surface Science
Volumen357
DOI
EstadoPublished - 1 ene 2015

Huella dactilar

Dimers
Hydrogen
Hydrogenation
Surface states
Electronic properties
Band structure
Structural properties
Energy gap

ASJC Scopus subject areas

  • Surfaces, Coatings and Films

Citar esto

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abstract = "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.",
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Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations. / Rosso, E. F.; Baierle, R. J.; Orellana, W.; Miwa, R. H.

En: Applied Surface Science, Vol. 357, 01.01.2015, p. 1753-1757.

Resultado de la investigación: Article

TY - JOUR

T1 - Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations

AU - Rosso, E. F.

AU - Baierle, R. J.

AU - Orellana, W.

AU - Miwa, R. H.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - 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.

AB - 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.

KW - DFT

KW - Hydrogenation

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KW - β-SiC(0 0 1)

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