Structure and energetics changes during hydrogenation of 4H-SiC{0001} surfaces: a DFT study |
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Authors: | Elwira Wachowicz Adam Kiejna |
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Affiliation: | Institute of Experimental Physics, University of Wroc?aw, Plac M Borna 9, PL-50-204 Wroc?aw, Poland. Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawińskiego 5a, PL-02-106 Warsaw, Poland. |
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Abstract: | The changes in the atomic and electronic structure of Si- and C-terminated hexagonal SiC{0001} surfaces resulting from on-surface and subsurface hydrogen adsorption have been studied within the density functional theory framework. Hydrogen coverages ranging from a submonolayer to one monolayer were considered. Our results show that a monolayer of adsorbed H almost completely suppresses the relaxation of the SiC surface atomic layers. On both terminations H binds strongly to the surface and the binding is about 2?eV stronger in on-surface sites than subsurface. Hydrogen binding to the C-terminated surface varies very little with coverage and is distinctly stronger than to the Si-terminated surface. |
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