Band Anticrossing in Dilute Germanium Carbides Using Hybrid Density Functionals
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- 作者：Chad A. Stephenson ; William A. O'brien ; Meng Qi…
- 关键词：Germanium ; germanium carbon ; density functional theory ; hybrid functionals
- 刊名：Journal of Electronic Materials
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：45
- 期：4
- 页码：2121-2126
- 全文大小：1,309 KB
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William A. O’brien (1)
Meng Qi (1)
Michael Penninger (2)
William F. Schneider (2)
Mark A. Wistey (1)
1. Department of Electrical Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA
2. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Optical and Electronic Materials
Characterization and Evaluation Materials
Electronics, Microelectronics and Instrumentation
Solid State Physics and Spectroscopy - 出版者：Springer Boston
- ISSN：1543-186X
文摘
Dilute germanium carbides (Ge<sub>1−ss="EmphasisTypeItalic ">x sub>C<sub> x sub>) offer a direct bandgap for compact silicon photonics, but widely varying properties have been reported. This work reports improved band structure calculations for Ge<sub>1−ss="EmphasisTypeItalic ">x sub>C<sub> x sub> using ab initio simulations that employ the HSE06 exchange–correlation density functional. Contrary to Vegard’s law, the conduction band minimum at Γ is consistently found to decrease with increasing C content, while L and X valleys change much more slowly. The calculated Ge bandgap is within 11% of experimental values. A decrease in energy at the Γ conduction band valley of (170 meV ± 50)/%C is predicted, leading to a direct bandgap for x > 0.008. These results indicate a promising material for Group IV lasers.