Ab Initio Modelling of B and N in Diamond Nanowires
Science Direct Working Paper No S1574-0331(04)70620-7
19 Pages Posted: 16 Jan 2018
Date Written: March 2003
Presented in this study is an analysis of the bonding and structural properties of dehydrogenated and hydrogenated doped cylindrical diamond nanowires calculated using the Vienna Ab initio Simulation Package (VASP), employing Density Functional Theory (DFT) within the Generalised Gradient Approximation (GGA). The dopants studied here have been inserted substitutionally along the axis of an infinite, one dimensional diamond nanowire, and include the single electron acceptor boron and the single electron donor nitrogen. The doped nanowires have then been rerelaxed, and properties compared to the undoped 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.
Keywords: Physical Chemistry > Solid State Chemistry and Materials, physchem/0303005
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