An efficient computational methodology is used to explore charge transport properties in chemically modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using tight-binding models enriched by first-principles calculations. These atomistic models are further implemented into a real-space order-N Kubo-Greenwood approach, giving access to the main transport length scales (mean free paths, localization lengths) as a function of defect density and charge carrier energy. An extensive investigation is performed for epoxide impurities with specific discussions on both the existence of a minimum semiclassical conductivity and a crossover between weak to strong localization regime. The 2D generalization of the Thouless relationship linking transport length scales is here illustrated based on a realistic disorder model. © 2011 American Physical Society.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2 Dec 2011|
Leconte, N., Lherbier, A., Varchon, F., Ordejon, P., Roche, S., & Charlier, J. C. (2011). Quantum transport in chemically modified two-dimensional graphene: From minimal conductivity to Anderson localization. Physical Review B - Condensed Matter and Materials Physics, 84(23), . https://doi.org/10.1103/PhysRevB.84.235420