Ab initio modelling of band states in doped diamond

被引:26
作者
Barnard, AS [1 ]
Russo, SP [1 ]
Snook, IK [1 ]
机构
[1] RMIT Univ, Dept Appl Phys, Melbourne, Vic 3001, Australia
关键词
PHOSPHORUS; DONORS; FILMS;
D O I
10.1080/0141861031000065301
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Presented in this study is an analysis of the electronic properties of doped diamond calculated using the Vienna ab initio simulation package, employing density functional theory within the generalized-gradient approximation. The dopants studied here have been inserted substitutionally into a 64-atom diamond supercell and include the single-electron acceptors boron and aluminium, the single-electron donors nitrogen and phosphorus and the double-electron donors oxygen and sulphur. Co-doping of diamond with sulphur and boron has also been briefly examined. The doped supercells have been relaxed, followed by calculation of electronic properties from the electronic density of states such as the indirect bandgap E-g, the valence bandwidth and an examination of the acceptor and donor states in the bandgap. It is anticipated that this study will provide a useful comparison of the third- and fourth-row donors and acceptors in diamond.
引用
收藏
页码:1163 / 1174
页数:12
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