Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces

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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.

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Periodical:

Materials Science Forum (Volumes 556-557)

Edited by:

N. Wright, C.M. Johnson, K. Vassilevski, I. Nikitina and A. Horsfall

Pages:

493-496

Citation:

A. Mattausch et al., "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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$38.00

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