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Structural characteristics and electronic properties of GaN with $N_V,\;O_N,\;and\;N_V-O_N$: first-principles calculations  

Lee, Sung-Ho (Department of Materials Science and Engineering, Hanyang University)
Chung, Yong-Chae (Department of Materials Science and Engineering, Hanyang University)
Publication Information
Journal of the Korean Crystal Growth and Crystal Technology / v.17, no.5, 2007 , pp. 192-195 More about this Journal
Abstract
Structural and electronic properties of bulk GaN with nitrogen vacancy($V_N$), oxygen substitution on nitrogen site($O_N$), and complex of nitrogen vacancy and oxygen substitution on nitrogen site($V_N-O_N$) were investigated using the first principle calculations. It was found that stability of defect formation is dependent on the epilayer growth conditions. The complex of $V_N-O_N$ is energetically the most favorable state in a condition of Ga-rich, however, oxygen substitution in nitrogen site is the most favorable state in N-rich condition. The electronic property of complex with negative charge states at $\Gamma$ point was changed from semiconductor to metal. On the contrary, the properties of nitrogen vacancy except for neutral charge state have shown the semiconductor characteristics at $\Gamma$ point. In the oxygen substitution on nitrogen site, the energy differences between conduction band minimum and Fermi level were smaller than that of defect-free GaN.
Keywords
ab initio; GaN; Nitrogen vacancy; Oxygen; $\Gamma$ point;
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