Modeling electronic structure and transport properties of graphene with resonant scattering centers

Abstract

We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms are based on the numerical solution of the time-dependent Schrödinger equation and applied to calculate the density of states, \textit{quasieigenstates}, AC and DC conductivities of large samples containing millions of atoms. Our results give a consistent picture of evolution of electronic structure and transport properties of functionalized graphene in a broad range of concentration of impurities (from graphene to graphane), and show that the formation of impurity band is the main factor determining electrical and optical properties at intermediate impurity concentrations, together with a gap opening when approaching the graphane limit.

17 pages, 17 figures, expanded version to appear in PRB

References in corpus (28)

• The electronic properties of graphene
• Control of graphene's properties by reversible hydrogenation
• Andreev reflection and Klein tunneling in graphene
• Carrier transport in 2D graphene layers
• Colloquium: The transport properties of graphene: An introduction
• Universal dynamical conductance in graphite
• Optical far-infrared properties of graphene monolayer and multilayers
• The optical conductivity of graphene in the visible region of the spectrum
• Quantum Hall Ferromagnetism in Graphene
• Defect scattering in graphene
• Disorder Induced Localized States in Graphene
• Electronic transport in graphene: A semi-classical approach including midgap states
• Electron scattering on microscopic corrugations in graphene
• Electron transport in disordered graphene
• Modeling disorder in graphene
• Charge Transport in Disordered Graphene-Based Low Dimensional Materials
• Conductance quantization and transport gap in disordered graphene nanoribbons
• Resonant scattering by realistic impurities in graphene
• Monovalent impurities on graphene: midgap states and migration barriers
• Adsorbate-limited conductivity of graphene
• Localization and Kosterlitz-Thouless Transition in Disordered Graphene
• Disorder-induced enhancement of transport through graphene p-n junctions
• Orthogonality catastrophe and Kondo effect in graphene
• Conductivity and Fano factor in disordered graphene
• Long-Range Interaction Between Adatoms in Graphene
• Quantum Blockades and Loop Currents in Graphene with Topological Defects
• Adittional levels between Landau bands due to vacancies in graphene: towards a defect engineering
• Splitting of critical energies in the $n$=0 Landau level of graphene

Cited by in corpus (52)

• Two-dimensional Mott-Hubbard electrons in an artificial honeycomb lattice
• Optical transmittance of multilayer graphene
• Unified description of the dc conductivity of monolayer and bilayer graphene at finite densities based on resonant scatterers
• How Substitutional Point Defects in Two-Dimensional WS${}_2$ Induce Charge Localization, Spin-Orbit Splitting, and Strain
• Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2
• Transport and Optical Properties of Single- and Bilayer Black Phosphorus with Defects
• Real-space calculation of the conductivity tensor for disordered topological matter
• Excitation spectrum and high energy plasmons in single- and multi-layer graphene
• Diffusion and criticality in undoped graphene with resonant scatterers
• Electronic Transport in Disordered Bilayer and Trilayer Graphene
• Electronic Structures and Optical Properties of Partially and Fully Fluorinated Graphene
• Modeling Klein tunneling and caustics of electron waves in graphene
• Magnetism and interaction-induced gap opening in graphene with vacancies or hydrogen adatoms: Quantum Monte Carlo study
• An accurate description of the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures
• Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
• Multiple Quantum Phases in Graphene with Enhanced Spin-Orbit Coupling: From the Quantum Spin Hall Regime to the Spin Hall Effect and a Robust Metallic State
• Observation of Rydberg moiré excitons
• Density of states in graphene with vacancies: midgap power law and frozen multifractality
• Optical conductivity of a quantum electron gas in a Sierpinski carpet
• Conductivity of graphene on boron nitride substrates
• Collective excitations and plasmon spectrum in twisted bilayer graphene near the magic angle
• Lattice relaxation, mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene
• Tunable resonances due to vacancies in graphene nanoribbons
• Optical conductivity of semi-Dirac and pseudospin-1 models: Zitterbewegung approach
• Enhanced Screening in Chemically Functionalized Graphene
• Numerical calculation of the Casimir-Polder interaction between a graphene sheet with vacancies and an atom
• Electronic properties of twisted bilayer graphene suspended and encapsulated with hexagonal boron nitride
• Commensurate and incommensurate double moiré interference in twisted trilayer graphene
• Flat-band plasmons in twisted bilayer transition metal dichalcogenides
• Relation between Zitterbewegung and the charge conductivity, Berry curvature and the Chern number of multi band systems
• Quantum Hall studies of a Semi-Dirac Nanoribbon
• Effect of hydrogen adsorption on the quasiparticle spectra of graphene
• First-principles study of bandgap effects in graphene due to hydrogen adsorption
• Color-dependent conductance of graphene with adatoms
• Electronic properties and quantum transports in functionalized graphene Sierpinski carpet fractals
• Ab-initio transport fingerprints for resonant scattering in graphene
• Realizing One-dimensional Metallic States in Graphene via Periodically Coupled Zeroth Pseudo-Landau Levels
• Effect of dilute impurities on short graphene Josephson junctions
• Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS${}_2$
• A Time-Dependent Random State Approach for Large-scale Density Functional Calculations
• Impurities and electronic localization in graphene bilayers
• Chebyshev Polynomial Method to Landauer-Büttiker Formula of Quantum Transport in Nanostructures
• Mechanism of the electrochemical hydrogenation of graphene
• Transport through vertical graphene contacts under intense laser fields
• Spatially resolved electronic structure of twisted graphene
• Graphene with adatoms: tuning the magnetic moment with an applied voltage
• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Entanglement Fractalization
• Review of the tight-binding method applicable to the properties of moiré superlattices
• Local analysis of a single impurity on a graphene Josephson Junction
• Magic angle and plasmon mode engineering in twisted trilayer graphene with pressure
• Impurity states and Localization in Bilayer Graphene: the Low Impurity Concentration Regime