Electronic structure of boron nitride nanostructures doped with a carbon atom
Departamento de Física, Universidade Federal da Paraíba, CEP 58051-900, João Pessoa, PB, Brazil
2 Departamento de Física, Universidade Estadual de Feira de Santana – km-03, Br-116 Norte, 44031-460, Feira de Santana, Ba, Brazil
Revised: 1 October 2009
Published online: 1 December 2009
We have investigated, using first-principles calculations, the role of a substitutional carbon atom on the electronic properties of boron nitride monolayers, nanotubes, and nanocones. It is shown that electron states in the energy-gap are independent of the curvature, being the same for the monolayer, for the cone and for the tube. It is also found, that the presence of carbon in the boron nitride compounds induces a spin polarization, with magnetic moment of 1.0 μB, which does not depend on the curvature.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.55.-i – Impurity and defect levels / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009