Ab initio modelling of dopants in diamond nanowires: II

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. Show more