Title

Metallization of the beta-SiC(100) 3x2 surface: A DFT investigation

Authors

Authors

J. Westover; H. Enriquez; H. Oughaddou;A. Kara

Comments

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Abbreviated Journal Title

Surf. Sci.

Keywords

SiC; Metallization; Density functional theory; Diffusion; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; SI(100) SURFACE; ALKALI-METALS; BASIS-SET; HYDROGEN; NANOCHEMISTRY; OXIDATION; O-2; Chemistry, Physical; Physics, Condensed Matter

Abstract

Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated silicon carbide (001) (3 x 2) surfaces with various levels of hydrogenation. These results were obtained using density functional theory with a generalized gradient exchange correlation function. The calculations reveal that metallization can be achieved via hydrogen atoms occupying the second silicon layer. Further increase of hydrogen occupation on the second silicon layer sites results in a loss of this metallization. For the former scenario, where metallization occurs, we found a new vibrational mode at 1870 cm(-1), which is distinct from the mode associated with hydrogen atoms on the first layer. Furthermore, we found the diffusion barrier for a hydrogen atom to move from the second to the third silicon layer to be 258 meV. (c) 2012 Elsevier B.V. All rights reserved.

Journal Title

Surface Science

Volume

606

Issue/Number

19-20

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

1471

Last Page

1474

WOS Identifier

WOS:000307697400003

ISSN

0039-6028

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