Effect of N doping and Stone-Wales defects on the electronic properties of graphene nanoribbons
College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei, 434023, P.R. China
2 School of Mathematics and Physics, Chongqing Institute of Technology, Chongqing, 400054, P.R. China
3 College of Physics and Mircoelectronic Science, Hunan University, Changsha, Hunan, 410082, P.R. China
Corresponding author: a firstname.lastname@example.org
Published online: 14 January 2011
The effects of nitrogen substitutional doping in the Stone-Wales (SW) defect on the electronic transport properties of zigzag-edged graphene nanoribbon (ZGNR) are studied by using density functional theory combined with nonequilibrium Green's function. The transformation energies of all doped nanostructures are evaluated in terms of total energies and, furthermore, it is found that the impurity placed on the center of the ribbon is the most energetically favorable site. Nitrogen substitution gives rise to a complete electron backscattering region in doped configurations, and the location of which is dependent on the doping sites. The electronic and transport properties of doped ZGNRs are discussed. Our results suggest that modification of the electronic properties of ZGNR with topological defects by substitutional doping might not be significant for some doping sites.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011