Ab initio modelling of band states in doped diamond

Barnard, A, Russo, S and Snook, I 2003, 'Ab initio modelling of band states in doped diamond', Philosophical Magazine, vol. 83, no. 9, pp. 1163-1174.

Document type: Journal Article
Collection: Journal Articles

Title Ab initio modelling of band states in doped diamond
Author(s) Barnard, A
Russo, S
Snook, I
Year 2003
Journal name Philosophical Magazine
Volume number 83
Issue number 9
Start page 1163
End page 1174
Total pages 12
Publisher Taylor and Francis
Abstract 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 Eg, 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.
Subject Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1080/0141861031000065301
ISSN 1478-6435
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