Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets


KÖKTEN H., ERKOÇ Ş.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, vol.44, no.1, pp.215-217, 2011 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 1
  • Publication Date: 2011
  • Doi Number: 10.1016/j.physe.2011.08.017
  • Journal Name: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.215-217

Abstract

Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets have been investigated by performing density functional theory calculations. Substitutional doping model has been considered in the neutral charge state. C and O atoms replaced either B or N site in the system as impurities. A systematic study has been performed to see the effect of cell size on the calculated quantities, such as formation energy, relaxation energy, charge and bond length. It has been found that substitution of O atom on the N site in the hexagonal BN sheet is more favorable. (C) 2011 Elsevier B.V. All rights reserved.