Journal
PHYSICAL REVIEW B
Volume 84, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.235420
Keywords
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Funding
- F. R. S.-FNRS of Belgium
- Communaute Francaise de Belgique [211956, ANR-09-NANO-016-01]
- MICINN [FIS2009-12721-C04-01, CSD2007-00050]
- ICREA Funding Source: Custom
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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.
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