Ab initio modelling of dopants in diamond nanowires: II

Barnard, A, Russo, S and Snook, I 2003, 'Ab initio modelling of dopants in diamond nanowires: II', Philosophical Magazine, vol. 83, no. 19, pp. 2311-2321.

Document type: Journal Article
Collection: Journal Articles

Title Ab initio modelling of dopants in diamond nanowires: II
Author(s) Barnard, A
Russo, S
Snook, I
Year 2003
Journal name Philosophical Magazine
Volume number 83
Issue number 19
Start page 2311
End page 2321
Total pages 11
Publisher Taylor and Francis
Abstract In this study an analysis is presented of the bonding and structural properties of dehydrogenated and hydrogenated doped cylindrical diamond nanowires 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, equidistant along the axis of an infinite (periodic) diamond nanowire. These dopants include aluminium, phosphorus, oxygen and sulphur. The doped nanowires have then been re-relaxed, and properties compared with previously calculated results for undoped, boron-doped and nitrogen-doped structures. Structural properties of relaxed nanowires considered here include an examination bonding via the electron charge density, with the aim of providing a better understanding of the effects of dopants on the stability of diamond nanostructures and nanodevices.
Subject Condensed Matter Modelling and Density Functional Theory
ISSN 1478-6435
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