Journal
APPLIED PHYSICS LETTERS
Volume 96, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3383236
Keywords
beryllium; deep levels; density functional theory; doping profiles; effective mass; gallium compounds; ground states; III-V semiconductors; II-VI semiconductors; impurity states; lithium; magnesium; semiconductor doping; wide band gap semiconductors; zinc; zinc compounds
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Funding
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy [DE-AC36-08GO28308]
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Employing a Koopmans corrected density functional method, we find that the metal-site acceptors Mg, Be, and Zn in GaN and Li in ZnO bind holes in deep levels that are largely localized at single anion ligand atoms. In addition to this deep ground state (DGS), we observe an effective-masslike delocalized state that can exist as a short lived shallow transient state (STS). The Mg dopant in GaN represents the unique case where the ionization energy of the localized deep level exceeds only slightly that of the shallow effective-mass acceptor, which explains why Mg works so exceptionally well as an acceptor dopant.
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