Transport properties of graphene containing structural defects (original) (raw)
Related papers
Physical Review Letters, 2011
Quantum transport properties of disordered graphene with structural defects (Stone-Wales and divacancies) are investigated using a realistic π − π * tight-binding model elaborated from ab initio calculations. Mean free paths and semiclassical conductivities are then computed as a function of the nature and density of defects (using an order-N real-space Kubo-Greenwood method). By increasing of the defect density, the decay of the semiclassical conductivities is predicted to saturate to a minimum value of 4e 2 /πh over a large range (plateau) of carrier density (> 0.5 10 14 cm −2 ). Additionally, strong contributions of quantum interferences suggest that the Anderson localization regime could be experimentally measurable for a defect density as low as 1%.
Electronic Transport in Graphene: Quantum Effects and Role of Local Defects
Modern Physics Letters B, 2011
In this paper, we present generic properties of quantum transport in mono-layer graphene. In the scheme of the Kubo–Geenwood formula, we compute the square spreading of wave packets of a given energy with is directly related to conductivity. As a first result, we compute analytically the time-dependent diffusion for pure graphene. In addition to the semi-classical term, a second term exists that is due to matrix elements of the velocity operator between electron and hole bands. This term is related to velocity fluctuations, i.e. Zitterbewegung effect. Secondly, we study numerically the quantum diffusion in graphene with simple vacancies and pair of neighboring vacancies (divacancies), that simulate schematically oxidation, hydrogenation and other functionalizations of graphene. We analyze in particular the time-dependence of the diffusion and its dependence on energy in relation with the electronic structure. We compute also the mean free path and the semi-classical value of the con...
Electrical Conductance of Graphene with Point Defects
Acta Physico-Chimica Sinica
Graphene is one of the most promising materials in nanotechnology and has attracted worldwide attention and research interest owing to its high electrical conductivity, good thermal stability, and excellent mechanical strength. Perfect graphene samples exhibit outstanding electrical and mechanical properties. However, point defects are commonly observed during fabrication which deteriorate the performance of graphene based-devices. The transport properties of graphene with point defects essentially depend on the imperfection of the hexagonal carbon atom network and the scattering of carriers by localized states. Furthermore, an in-depth understanding of the effect of specific point defects on the electronic and transport properties of graphene is crucial for specific applications. In this work, we employed density functional theory calculations and the non-equilibrium Green's function method to systematically elucidate the effects of various point defects on the electrical transport properties of graphene, including Stone-Waals and inverse Stone-Waals defects; and single and double vacancies. The electrical conductance highly depends on the type and concentration of point defects in graphene. Low concentrations of Stone-Waals, inverse Stone-Waals, and single-vacancy defects do not noticeably degrade electron transport. In comparison, DV585 induces a moderate reduction of 25%-34%, and DV55577 and DV5555-6-7777 induce significant suppression of 51%-62% in graphene. As the defect concentration increases, the electrical conductance reduces by a factor of 2-3 compared to the case of graphene monolayers with a low concentration of point defects. These distinct electrical transport behaviors are attributed to the variation of the graphene band structure; the point defects induce localized states near the Fermi level and result in energy splitting at the Dirac point due to the breaking of the intrinsic symmetry of the graphene honeycomb lattice. Double vacancies with larger defect concentrations exhibit more flat bands near the Fermi energy and more localized states in the defective region, resulting in the presence of resonant peaks close to the Fermi energy in the local density of states. This may cause resonant scattering of the carriers and a corresponding reduction of the conductance of graphene. Moreover, the partial charge densities for double vacancies and point defects with larger concentrations exhibit enhanced localization in the defective region that hinder the charge carriers. The electrical conductance shows an exponential decay as the defect concentration and energy splitting increase. These theoretical results provide important insights into the electrical transport properties of realistic graphene monolayers and will assist in the fabrication of high-performance graphene-based devices.
Physical Review B, 2011
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.
Physical Review B, 2013
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically vapor-deposited graphene, are described by a self-consistent Thomas-Fermi potential. A numerical study of electronic transport is performed by means of a time-dependent real-space Kubo approach in honeycomb lattices containing millions of carbon atoms, capturing the linear response of realistic size systems in the highly disordered regime. Our numerical calculations are complemented with a kinetic transport theory describing charge transport in the weak scattering limit. The semiclassical transport lifetimes are obtained by computing scattered amplitudes within the second Born approximation. The transport electron-hole asymmetry found in the semiclassical approach is consistent with the Kubo calculations. In the strong scattering regime, the conductivity is found to be a sublinear function of electronic density and weakly dependent on the Thomas-Fermi screening wavelength. We attribute this atypical behavior to the extended nature of one-dimensional charged defects. Our results are consistent with recent experimental reports.
Electronic transport in graphene-based structures: An effective cross-section approach
Physical Review B, 2012
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of carbon nanotubes and graphene nanoribbons, using a tightbinding model with parameters obtained from first principles electronic structure calculations. As shown by a comprehensive statistical analysis, the scattering cross sections can be used to estimate the conductance of a quasi-1D system both in the Ohmic and localized regimes. They can be computed with good accuracy from the transmission functions of single defects, greatly reducing the computational cost and paving the way towards using first principles methods to evaluate the conductance of mesoscopic systems, consisting of millions of atoms. 72.80.Vp, Graphene, an effectively two-dimensional material consisting of a single sheet of carbon atoms, is regarded to be a potential candidate for a wide range of future electronic devices . In order to characterize phenomena affecting charge carrier transport in graphene-based systems, effective computational methods are required. Particularly important is the study of effects that induce a transport gap, turning graphene into a semiconductor.
Conductivity engineering of graphene by defect formation
Journal of Physics D: Applied Physics, 2010
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of electronics applications. Here, we show that in contrast to expectation, the conductivity of graphene increases with increasing concentration of vacancy defects, by more than one order of magnitude. We obtain a pronounced enhancement of the conductivity after insertion of defects by both quantum mechanical transport calculations as well as experimental studies of carbon nano-sheets. Our finding is attributed to the defect induced mid-gap states, which create a region exhibiting metallic behavior around the vacancy defects. The modification of the conductivity of graphene by the implementation of stable defects is crucial for the creation of electronic junctions in graphene-based electronics devices. PACS numbers: 73.61.Wp, 72.80.-r arXiv:0905.1346v1 [cond-mat.mtrl-sci]
Electronic transport in two dimensional graphene
2010
We provide a broad review of fundamental electronic properties of two-dimensional graphene with the emphasis on density and temperature dependent carrier transport in doped or gated graphene structures. A salient feature of our review is a critical comparison between carrier transport in graphene and in two-dimensional semiconductor systems (e.g. heterostructures, quantum wells, inversion layers) so that the unique features of graphene electronic properties arising from its gap- less, massless, chiral Dirac spectrum are highlighted. Experiment and theory as well as quantum and semi-classical transport are discussed in a synergistic manner in order to provide a unified and comprehensive perspective. Although the emphasis of the review is on those aspects of graphene transport where reasonable consensus exists in the literature, open questions are discussed as well. Various physical mechanisms controlling transport are described in depth including long- range charged impurity scattering, screening, short-range defect scattering, phonon scattering, many-body effects, Klein tunneling, minimum conductivity at the Dirac point, electron-hole puddle formation, p-n junctions, localization, percolation, quantum-classical crossover, midgap states, quantum Hall effects, and other phenomena.