We propose an extensive report on the simulation of electronic transport in two-dimensional graphene in presence of structural defects. Amongst the large variety of such defects in sp2 carbon-based materials, we focus on the Stone-Wales defect and on two divacancy-type reconstructed defects. Based on ab initio calculations, a tight-binding model is derived to describe the electronic structure of these defects. Semiclassical transport properties including the elastic mean-free paths, mobilities, and conductivities are computed using an order-N real-space Kubo-Greenwood method. A plateau of minimum conductivity (σscmin=4e2/πh) is progressively observed as the density of defects increases. This saturation of the decay of conductivity to σscmin is associated with defect-dependent resonance energies. Finally, localization phenomena are captured beyond the semiclassical regime. An Anderson transition is predicted with localization lengths of the order of tens of nanometers for defect densities around 1%. © 2012 American Physical Society.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 1 Aug 2012|
Lherbier, A., Dubois, S. M. M., Declerck, X., Niquet, Y. M., Roche, S., & Charlier, J. C. (2012). Transport properties of graphene containing structural defects. Physical Review B - Condensed Matter and Materials Physics, 86(7), . https://doi.org/10.1103/PhysRevB.86.075402