Abstract
Beryllium (Be) may be a substitute for GaN p-type dopant magnesium due to its smaller atomic size and higher electronegativity. However, Be has been shown to be a deep acceptor in recent experiments. By using the hybrid functional based on density functional theory (DFT), we predict two acceptors with symmetric-broken configurations (SB1 and SB2) in neutral charge state of Be substitutional doping, and analyze their optical and electronic properties. The ionization energy and emission peak of the symmetric-broken configuration SB2 are almost the same as the ground-state (neutral charge state) configuration SB1. Our work provides a comprehensive understanding of the deep acceptor behavior of Be in wurtzite GaN.
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