Title
Metallization Of The Β-Sic(100) 3 × 2 Surface: A Dft Investigation
Keywords
Density functional theory; Diffusion; Metallization; SiC
Abstract
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated silicon carbide (001) (3 × 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. © 2012 Elsevier B.V. All rights reserved.
Publication Date
10-1-2012
Publication Title
Surface Science
Volume
606
Issue
19-20
Number of Pages
1471-1474
Document Type
Article
Personal Identifier
scopus
DOI Link
https://doi.org/10.1016/j.susc.2012.05.027
Copyright Status
Unknown
Socpus ID
84864445633 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/84864445633
STARS Citation
Westover, James; Enriquez, Hanna; Oughaddou, Hamid; and Kara, Abdelkader, "Metallization Of The Β-Sic(100) 3 × 2 Surface: A Dft Investigation" (2012). Scopus Export 2010-2014. 4587.
https://stars.library.ucf.edu/scopus2010/4587