We investigate the effects of vacancies, disorder and sublattice polarization on the electronic properties of a monolayer graphene in the quantum Hall regime. Energy spectra as a function of magnetic field and the localization properties of the states within the graphene Landau levels (LLs) are calculated through a tight-binding model. We first discuss our results considering vacancies in the lattice, where we show that vacancies introduce extra levels (or well-defined bands) between consecutive LLs. An striking consequence here is that extra Hall resistance plateaus are expected to emerge when an organized vacancy superlattice is considered. Secondly, we discuss the anomalous localization properties we have found for the lowest LL, where an increasing disorder is shown to enhance the wave functions delocalization (instead of inducing localization). This unexpected effect is shown to be directly related to the way disorder increasingly destroys the sublattice (valley) polarization of the states in the lowest LL. The reason why this anomalous disorder effect occurs only for the zero-energy LL is that, in absence of disorder, only for this level all the states are sublattice polarized, i.e., their wave functions have amplitudes in only one of the sublattices.
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the same sublattice or in different sublattices, and the effect of changing the separation between the vacancies was also studied. Our results show that the ground state of the system is indeed magnetic, but the presence of the vacancies in the same sublattice or in different sublattices and the possible topological configurations can lead to different contribution…
The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice and stronger attraction when they are on different sublattices. We reveal that this attraction results from a single energy level. This opens up a possibility of controlling the sign of the impurity interaction via the adjustment of the chemical potential. For many randomly distributed impurities (adatoms or vacancies) this may offer a way to achieve a controlled transition from aggregation to dispersion.
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on the effect of the distance to the edges and inter vacancies spacing. An involved interplay of vacancies sublattice location and nanoribbon edge termination, together with the spacing parameters lead to a wide conductance resonance line shape modification. Turning on a magnetic field introduces a new length scale that unveils counter-intuitive aspects of the…
Atomic collapse can be observed in graphene because of its large "effective" fine structure constant, which enables this phenomenon to occur for an impurity charge as low as $Z_c\sim 1-2$. Here, we investigate the effect of the sublattice symmetry on molecular collapse in two spatially separated charge tunable vacancies, that are located on the same (A-A type) or different (A-B type) sublattices. We find that the broken sublattice symmetry: (1) does not affect the location of the main bonding and anti-bonding molecular collapse peaks, (2) but shifts the position of the satellite peaks, because…
We report anomalous quantum transport features in bilayer graphene in presence of a random distribution of structural vacancies. By using an efficient real-space Kubo-Greenwood transport methodology, the impact of a varying density of dimer versus non-dimer vacancies is investigated in very large scale disordered models. While non-dimer vacancies are shown to induce localization regimes, dimer vacancies result in an unexpected ballistic regime whose energy window surprisingly enlarges with increasing impurity density. Such counterintuitive phenomenon is explained by the formation of an effecti…
We study the band dispersion of graphene with randomly distributed structural defects using two complementary methods, exact diagonalization of the tight-binding Hamiltonian and implementing a self-consistent T matrix approximation. We identify three distinct types of impurities resulting in qualitatively different spectra in the vicinity of the Dirac point. First, resonant impurities, such as vacancies or 585 defects, lead to stretching of the spectrum at the Dirac point with a finite density of localized states. This type of spectrum has been observed in epitaxial graphene by photoemission s…
The density of states, $\varrho(E)$, of graphene is investigated within the tight binding (Hückel) approximation in the presence of vacancies. They induce a non-vanishing density of zero modes, $n_\text{zm}$, that act as midgap states: $\varrho(E)=n_\text{zm}δ(E) + \text{smooth}$. As is well known, the actual number of zero modes per sample can in principle exceed the sublattice imbalance: $N_\text{zm}\geq |N_\text{A}-N_\text{B}|$, where $N_\text{A}$, $N_\text{B}$ denote the number of carbon atoms in each sublattice. In this work, we establish a stronger relation that is valid in the thermodyn…
Vacancy-induced magnetization of a graphene layer is investigated by means of a first principle DFT method. Calculations of the formation energy and the magnetization by creating the different number of vacancies in a supercell show that a clustering with big number of vacancies in the cluster is rather favorable than that of isolated vacancies, homogeneously distributed in the layer. The magnetic moment of a cluster with big number of vacancies is shown to be not proportional with the vacancy concentration, which is in good agreement with the recent experimental results. Our studies support t…
The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium Green's functions methods to study the effect of disorder in the electronic transport of long nanoribbons, up to 157 nm, as a function of vacancy concentration. In narrow nanoribbons, even for small vacancy concentrations, defect-like localized states give rise to hybridization between the edge states erasing topological protection and enabling backscattering e…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to calculate graphene relative stability, desorption energy, band gap, density of states, surface shape, dipole momentum and electrical polarization of all clusters by applying the hybrid exchange-correlation functional Beke-Lee-Yang-Parr. Furthermore, infrared frequencies were calculated for two of them. Different basis sets, 6-31g**, 6-31g* and 6-31g, depending on…
We study quantum interference effects in a two-dimensional chiral metal (bipartite lattice) with vacancies. We demonstrate that randomly distributed vacancies constitute a peculiar type of chiral disorder leading to strong modifications of critical properties at zero energy as compared to conventional chiral metals. In particular, the average density of states diverges as $ρ\propto E^{-1} |\ln E|^{-3/2}$ and the correlation length $L_c \propto \sqrt{|\ln E|}$ in the limit $E \to 0$. When the average density of vacancies is different in the two sublattices, a finite concentration of zero modes …
Atomic disorder is a common limiting factor for the low-temperature mobility in monolayer transition-metal dichalcogenides (TMDs; MX2). Here, we study the effect of often occurring atomic vacancies on carrier scattering and transport in p- and n-type monolayer MoS2. Due to charge trapping in vacancy-induced in-gap states, both neutral and charged vacancies resembling, respectively, short-range and combined short-range and long-range Coulomb scatterers, must be considered. Using the T-matrix formalism, we demonstrate a strong renormalization of the Born description of short-range scattering, ma…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface disorder is modeled by including surface silicon vacancies. It is shown that the average phonon- and electron transmissions through long SiNWs containing many vacancies can be accurately estimated from the scattering properties of the isolated vacancies using a recently proposed averaging method [Phys. Rev. Lett. 99, 076803 (2007)]. We apply this averaging meth…
Electronic and magnetic properties of a system of two charged vacancies in hexagonal shaped graphene quantum dots are investigated using a mean-field Hubbard model as a function of the Coulomb potential strength $β$ of the charge impurities and the distance R between them. For $β=0$, the magnetic properties of the vacancies are dictated by Lieb's rules where the opposite (same) sub-lattice vacancies are coupled antiferromagnetically (ferromagnetically) and exhibit Fermi oscillations. Here, we demonstrate the emergence of a non-magnetic regime within the subcritical region: as the Coulomb poten…
Finite size effects in the localization properties of disordered quantum wires are analyzed through conductance calculations. Disorder is induced by introducing vacancies at random positions in the wire and thus preserving the chiral symmetry. For quasi one-dimensional geometries and low concentration of vacancies, an exponential decay of the mean conductance with the wire length is obtained even at the center of the energy band. For wide wires, finite size effects cause the conductance to decay following a non-pure exponential law. We propose an analytical formula for the mean conductance tha…
Using the tight-binding model, we investigate the influence of vacancy disorder on electrical transport in graphene Hall bars in the presence of quantizing magnetic fields. Disorder, induced by a random distribution of monovacancies, breaks the graphene sublattice symmetry and creates states localized on the vacancies. These states are observable in the bend resistance, as well as in the total DOS. Their energy is proportional to the square root of the magnetic field, while their localization length is proportional to the cyclotron radius. At the energies of these localized states, the electro…
We investigate the superfluid properties of disordered double layer graphene systems using the non-equilibrium Green's function (NEGF) formalism. The complexity of such a structure makes it imperative to study the effects of lattice vacancies which will inevitably arise during fabrication. We present and compare room temperature performance characteristics for both ideal and disordered bilayer graphene systems in an effort to illustrate the behavior of a Bose-Einstein Condensate in the presence of lattice defects under non-equilibrium conditions. We find that lattice vacancies spread throughou…
The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two sublattices or exclusively located on a single sublattice, all conduction regimes are covered from direct tunneling through evanescent modes to mesoscopic transport in bulk disordered graphene. Depending on the transport measurement geometry, defect density, and broken sublattice-symmetry, the Dirac point conductivity is either exceptionally robust against dis…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom (vacancy) and multiple adjacent atoms (voids) as well as the magnetic interactions between them. A simple set of rules, based upon Lieb theorem, link the atomic structure and the spatial arrangement of the defects to the emerging magnetic order. The total spin $S$ of a given defect depends on its sublattice imbalance, but some defects with S=0 can still have l…
Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4,5,7,8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport prop…
The study of vacancies in graphene is a topic of growing interest. A single vacancy induces a localized stable charge of order unity interacting with other charges of the conductor through an unscreened Coulomb potential. It also breaks the symmetry between the two triangular graphene sublattices hence inducing zero energy states at the Dirac points. Here we show the fractional and pseudo-scalar nature of this vacancy charge. A continuous Dirac model is presented which relates zero modes to vacuum fractional charge and to a parity anomaly. This relation constitutes an Index theorem and is achi…
A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single atom vacancies, we observe a strong suppression of the supercurrent that is a consequence of strong inter-valley scattering. Although lattice deforma…
We study the density of states and localization properties of the lowest Landau levels of graphene at high magnetic fields. We focus on the effects caused by correlated long-range hopping disorder, which, in exfoliated graphene, is induced by static ripples. We find that the broadening of the lowest Landau level shrinks exponentially with increasing disorder correlation length. At the same time, the broadening grows linearly with magnetic field and with disorder amplitudes. The lowest Landau level peak shows a robust splitting, whose origin we identify as the breaking of the sublattice (valley…
We investigate a disordered single-walled carbon nanotube (SWCNT) in an effective medium super cell approximation (EMSCA). First type of disorder that we consider is the presence of vacancies. Our results show that the vacancies induce some bound states on their neighbor host sites, leading to the creation of a band around the Fermi energy in the SWCNT average density of states.Second type of disorder considered is a substitutional $B_{cb}N_{cn}C_{1-cb-cn}$ alloy due to it's applications in hetrojunctions. We found that for a fixed boron (nitrogen) concentration, by increasing the nitrogen (bo…
In this communication we present together four distinct techniques for the study of electronic structure of solids : the tight-binding linear muffin-tin orbitals (TB-LMTO), the real space and augmented space recursions and the modified exchange-correlation. Using this we investigate the effect of random vacancies on the electronic properties of the carbon hexagonal allotrope, graphene, and the non-hexagonal allotrope, planar T graphene. We have inserted random vacancies at different concentrations, to simulate disorder in pristine graphene and planar T graphene sheets. The resulting disorder, …
Effects of disorder and valley polarization in graphene are investigated in the quantum Hall regime. We find anomalous localization properties for the lowest Landau level (LL), where disorder can induce wavefunction delocalization (instead of localization), both for white-noise and gaussian-correlated disorder. We quantitatively identify the contribution of each sublattice to wavefunction amplitudes. Following the valley (sublattice) polarization of states within LLs for increasing disorder we show: (i) valley mixing in the lowest LL is the main effect behind the observed anomalous localizatio…
The density of states (DoS), $\varrho(E)$, of graphene is investigated numerically and within the self-consistent T-matrix approximation (SCTMA) in the presence of vacancies within the tight binding model. The focus is on compensated disorder, where the concentration of vacancies, $n_\text{A}$ and $n_\text{B}$, in both sub-lattices is the same. Formally, this model belongs to the chiral symmetry class BDI. The prediction of the non-linear sigma-model for this class is a Gade-type singularity $\varrho(E) \sim |E|^{-1}\exp(-|\log(E)|^{-1/x})$. Our numerical data is compatible with this result in…
Quenched disorder may prevent the formation of the widely sought quantum-spin-liquid states (QSLs) or mask their signatures by inducing a spin-glass state, which is why considerable experimental efforts are directed at purifying materials that may host QSLs. However, in geometrically frustrated (GF) magnets, the largest class of materials in which QSLs are sought, the glass-transition temperature $T_g$ grows with decreasing the density of vacancy defects, accompanied by a simultaneous growth of the magnetic susceptibility. In this paper, we develop a phenomenological theory of glass transition…
We report on robust features of the longitudinal conductivity ($σ_{xx}$) of the graphene zero-energy Landau level in presence of disorder and varying magnetic fields. By mixing an Anderson disorder potential with a low density of sublattice impurities, the transition from metallic to insulating states is theoretically explored as a function of Landau-level splitting, using highly efficient real-space methods to compute the Kubo conductivities (both $σ_{xx}$ and Hall $σ_{xy}$). As long as valley-degeneracy is maintained, the obtained critical conductivity $σ_{xx}\simeq 1.4 e^{2}/h$ is robust up…
Unique electronic band structure of graphene with its semi-metallic features near the charge neutrality point is sensitive to impurity effects. Using the Lifshitz and Anderson impurity models, we study in detail the disorder induced spectral phenomena in the electronic band structure of graphene, namely, the formation of resonances, quasi-gaps, bound states, impurity sub-bands, and their overall impact on the electronic band restructuring and the associated Mott-like metal-insulator transitions. We perform systematic analytical and numerical study for realistic impurities, both substitutional …
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for partially fluorinated graphene, the appearance of paired fluorine atoms is more favorable than unpaired atoms. We also show that different types of structural disorder, such as carbon vacancies, fluorine vacancies, fluorine vacancy-clusters and fluorine armchair- and zigzag-clusters, will introduce different types of midgap states and extra excitations within …
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts the electron mobility in the conductive regime of the system. However, this undesirable side effect is known to be minimised if dopants interact asymmetrically with the two sublattices of graphene. In this work we propose that mechanical strain can be used to introduce such a sublattice asymmetry in the doping process of graphene. We argue that a localised o…
We address the effects of disorder on the conducting properties of metal and semiconducting carbon nanotubes. Experimentally, the mean free path is found to be much larger in metallic tubes than in doped semiconducting tubes. We show that this result can be understood theoretically if the disorder potential is long-ranged. The effects of a pseudospin index that describes the internal sublattice structure of the states lead to a suppression of scattering in metallic tubes, but not in semiconducting tubes. This conclusion is supported by tight-binding calculations.
We investigate the universal properties of quantum transport in graphene nanowires that engender subtle universal conductance fluctuations. We present results for three of the main microscopic models that describe the sublattice of graphene and generate, as we shall show, all the chiral universal symmetries. The results are robust and demonstrate the widely sought sign of chirality even in the regime of many open channels. The fingerprints paves the way to distinguish systems with sublattice symmetry such as topological insulators from ordinary ones by an order of magnitude. The experimental r…
In this paper, the average density of states (ADOS) with a binary alloy disorder in disordered graphene systems are calculated based on the recursion method. We observe an obvious resonant peak caused by interactions with surrounding impurities and an anti-resonance dip in ADOS curves near the Dirac point. We also find that the resonance energy (Er) and the dip position are sensitive to the concentration of disorders (x) and their on-site potentials (v). An linear relation, not only holds when the impurity concentration is low but this relation can be further extended to high impurity concentr…
We study the influence of pentagons, dislocations and other topological defects breaking the sublattice symmetry on the magnetic properties of a graphene lattice in a Hartree Fock mean field scheme. The ground state of the system with a number of vacancies or similar defects belonging to the same sublattice is known to have total spin equal to the number of uncoordinated atoms in the lattice for any value of the Coulomb repulsion U according to the Lieb theorem. We show that the presence of a single pentagonal ring in a large lattice is enough to alter this behavior and a critical value of U i…
We analyse the topological transition and localization evolution of disordered two dimensional systems with non trivial topology based on bipartite lattices. Chern insulators with broken time reversal symmetry show non standard behavior for disorder realizations selectively distributed on only one of the sublattices. The Chern number survives to a much stronger disorder strength (one order of magnitude higher) than in the equally distributed disordered case and the final state in the strongly disordered case is metallic.
The Anderson metal-insulator transition is a continuous phase transition driven by disorder. It remains a challenging problem to theoretically determine universal critical properties at the transition. The Anderson transition in a model with a discrete sublattice or particle-hole symmetry belongs to one of seven universality classes which are different from the three well-known standard ones. Here we review our recent theoretical work on these new universality classes in (quasi) one and two dimensions.
Weyl semimetals (WSMs), a new type of topological condensed matter, are currently attracting great interest due to their unusual electronic states and intriguing transport properties such as chiral anomaly induced negative magnetoresistance, a semi--quantized anomalous Hall effect and the debated chiral magnetic effect. These systems are close cousins of topological insulators (TIs) which are known for their disorder tolerant surface states. Similarly, WSMs exhibit unique topologically protected Fermi arcs surface states. Here we analyze electron--phonon scattering, a primary source of resisti…
Off-diagonal disorder with random hopping between the sublattices of a bipartite lattice is described by a Hamiltonian which has chiral (sub-lattice) symmetry. The energy spectrum is symmetric around E=0 and for odd total number of lattice sites an isolated zero mode always exists, which coincides with the mobility edge of an Anderson transition in two dimensions(2D). In the chiral orthogonal symmetry class BDI we compute the fractal dimension $D_{2}$ of the zero mode for graphene samples with edges. In the absence of disorder $D_{2}=1$, which corresponds to a one-dimensional edge states, whil…
The phase diagram of graphene decorated with magnetic adatoms distributed either on a single sublattice, or evenly over the two sublattices, is computed for adatom concentrations as low as $\sim1\%$. Within the framework of the $s$-$d$ interaction, we take into account disorder effects due to the random positioning of the adatoms and/or to the thermal fluctuations in the direction of magnetic moments. Despite the presence of disorder, the magnetic phases are shown to be stable down to the lowest concentration accessed here. This result agrees with several experimental observations where adatom…
We demonstrate that a nonzero concentration $n_v$ of static, randomly-placed vacancies in graphene leads to a density $w$ of zero-energy quasiparticle states at the band-center $ε=0$ within a tight-binding description with nearest-neighbour hopping $t$ on the honeycomb lattice. We show that $w$ remains generically nonzero in the compensated case (exactly equal number of vacancies on the two sublattices) even in the presence of hopping disorder, and depends sensitively on $n_v$ and correlations between vacancy positions. For low, {\em but not-too-low} $|ε|/t$ in this compensated case, we show t…
