Paper Title:
Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces
  Abstract

Using density functional theory, we investigate the 6H-SiC{0001} surfaces in the unreconstructed 1 × 1 and the H-passivated configuration. The strong correlation effects of the dangling bonds at the surface are treated by spin-polarised calculations including the Hubbard-U parameter. We find that the clean surfaces are semiconducting with surface states in good agreement with experimental data. The impact of the Hubbard-U is stronger on the C-terminated face. For the H-passivated surfaces we find resonances in the valence band. The antibonding C−H state is located in the upper part of the bandgap around the ¯􀀀-point.

  Info
Periodical
Materials Science Forum (Volumes 556-557)
Edited by
N. Wright, C.M. Johnson, K. Vassilevski, I. Nikitina and A. Horsfall
Pages
493-496
DOI
10.4028/www.scientific.net/MSF.556-557.493
Citation
A. Mattausch, T. Dannecker, O. Pankratov, "Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces", Materials Science Forum, Vols. 556-557, pp. 493-496, 2007
Online since
September 2007
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$32.00
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