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Band Anticrossing in Dilute Germanium Carbides Using Hybrid Functionals
- Publication Year :
- 2014
-
Abstract
- Dilute germanium carbides (Ge1-xCx) offer a direct bandgap for compact silicon photonics, but widely varying results have been reported. This work uses ab initio simulations with HSE06 hybrid functionals and spin-orbit coupling to study the Ge1-xCx band structure behavior in the absence of defects. Contrary to Vegard's law, the conduction band minimum at k=0 is consistently found to decrease with increasing C content, while L and X valleys change much more slowly. A vanishing bandgap was observed for all alloys with x>0.017. Conduction bands deviate from a constant-potential band anticrossing model except near the center of the Brillouin zone.<br />Comment: 5 pages, 6 figures, 1 table
- Subjects :
- Physics - Computational Physics
Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1410.8383
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1007/s11664-015-4300-9