In this paper, by considering the Hubbard model on a honeycomb lattice, we developed a theory for the intrinsic magnetic impurities (MIs) with the quasi-localized spin moments induced by the vacancies in graphene. Because the intrinsic MIs are characterized by the zero modes that are rthotropic to the itinerant electrons, their properties are much different from those of Anderson MIs with the well-localized spin moments.
Armchair phosphorene nanoribbons (APNRs) are known to be semiconductors with an indirect bandgap. Here, we propose to introduce new states in the gap of APNRs by creating a periodic structure of vacancies (antidots). Based on the tight-binding model, we show that a periodic array of vacancies or nanopores leads to the formation of an impurity band inside the gap region. We first present an analytical expression for the dispersion relation of an impurity band induced by hybridization of bound states associated with each single vacancy defect. Then, we increase the size of vacancy defects to inc…
The plasmon modes of pristine and impurity doped graphene are calculated, using a real-space theory which determines the non-local dielectric response within the random phase approximation. A full diagonalization of the polarization operator is performed, allowing the extraction of all its poles. It is demonstrated how impurities induce the formation of localized modes which are absent in pristine graphene. The dependence of the spatial modulations over few lattice sites and frequencies of the localized plasmons on the electronic filling and impurity strength is discussed. Furthermore, it is s…
Electron correlation effects caused by the topological zero mode of a hydrogenated graphene vacancy, $V_{111}$, with three adsorbed hydrogen atoms is discussed theoretically. A Kondo model is derived from the multi-reference representation of the density functional theory, where exchange scattering processes between the zero mode and low-energy modes in the Dirac cones are estimated. Even when the Dirac cone is slightly off from the charge neutral point, a finite on-site correlation energy, $U_0$, for the zero mode of an isolated $V_{111}$ allows the half-filling of the localized level giving …
The resonant behaviour of vacancy states in graphene is well-known but some ambiguities remain concerning in particular the nature of the so-called zero energy modes. Other points are not completely elucidated in the case of low but finite vacancy concentration. In this article we concentrate on the case of vacancies described within the usual tight-binding approximation. More precisely we discuss the case of a single vacancy or of a finite number of vacancies in a finite or infinite system.
Vacancies in graphene have been proposed to give rise to $π$-like magnetism in carbon materials, a conjecture which has been supported by recent experimental evidence. A key element in this "vacancy magnetism" is the formation of magnetic moments in vacancy-induced electronic states. In this work we compute the charging energy $U$ of a single-vacancy generated localized state for bulk graphene and graphene ribbons. We use a tight-binding model to calculate the dependency of the charging energy $U$ on the amplitudes of the localized wave function on the graphene lattice sites. We show that for …
Vacancies in graphene lead to the appearance of localized electronic states with non-vanishing spin moments. Using a mean-field Hubbard model and an effective double-quantum dot description we investigate the influence of strain on localization and magnetic properties of the vacancy-induced states in semiconducting armchair nanoribbons. We find that the exchange splitting of a single vacancy and the singlet-triplet splitting for two vacancies can be widely tuned by applying uniaxial strain, which is crucial for spintronic applications.
Kinetics of vacancy defect in graphene drives structural modifications leading to disorder, multi-vacancy complex and edge reconstruction. Within the first-principles calculations, we study the dynamic Jahn-Teller distortion and diffusion of a vacancy defect. Further, the intricate dependence of carrier doping is systematically investigated. The experimental observation of dynamic Jahn-Teller distortion is argued to be blocked by defect functionalization and charge doping. We demonstrate that lattice relaxation perpendicular to the graphene sheet along with the in-plane strain relaxation plays…
Previous studies of electron-phonon interaction in impure graphene have found that static disorder can give rise to an enhancement of electronic cooling. We investigate the effect of dynamic disorder and observe over an order of magnitude suppression of electronic cooling compared with clean graphene. The effect is stronger in graphene with more vacancies, confirming its vacancy-induced nature. The dependence of the coupling constant on the phonon temperature implies its link to the dynamics of disorder. Our study highlights the effect of disorder on electron-phonon interaction in graphene. In…
The electron states in the field of a charged impurity in graphene in a magnetic field are studied numerically. It is shown that a charged impurity removes the degeneracy of Landau levels converting them into bandlike structures. As the charge of impurity grows, the repulsion of sublevels of different Landau levels with the same value of orbital momentum takes place leading to the redistribution of the wave function profiles of these sublevels near the impurity. By studying the polarization effects, it is shown in agreement with the recent experiments that the effective charge of impurity can …
The local properties of bilayer graphene (BLG) due to the spatial inhomogeneity of its sublattices are of interest. We apply Anderson impurity model to consider the local moment formation on a magnetic impurity which could be adsorbed on different sublattices of BLG. We find different features for the impurity magnetization when it is adsorbed A and B sublattices. The impurity adsorbed on A sublattice can magnetize even when the impurity level is above the Fermi level and the on-site coulomb energy is very small. But when the impurity is adsorbed on B sublattice the magnetization is possible f…
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…
The observation of intrinsic magnetic order in graphene and graphene-based materials relies on the formation of magnetic moments and a sufficiently strong mutual interaction. Vacancies are arguably considered the primary source of magnetic moments. Here we present an in-depth density functional theory study of the spin-resolved electronic structure of (monoatomic) vacancies in graphene and bilayer graphene. We use two different methodologies: supercell calculations with the SIESTA code and cluster-embedded calculations with the ALACANT package. Our results are conclusive: The vacancy-induced e…
Triple point fermions are elusive electronic excitations that generalize Dirac and Weyl modes beyond the conventional high energy paradigm. Yet, finding real materials naturally hosting these excitations at the Fermi energy has remained challenging. Here we show that twisted bilayer graphene is a versatile platform to realize robust triple point fermions in two dimensions. In particular, we establish that the introduction of localized impurities lifts one of the two degenerate Dirac cones, yielding triple point fermions at charge neutrality. Furthermore, we show that the valley polarization is…
We consider the Kondo effect arising from a hydrogen impurity in graphene. As a first approximation, the strong covalent bond to a carbon atom removes that carbon atom without breaking the $C_{3}$ rotation symmetry, and we only retain the Hubbard interaction on the three nearest neighbors of the removed carbon atom which then behave as magnetic impurities. These three impurity spins are coupled to three conduction channels with definite helicity, two of which support a diverging local density of states (LDOS) $\propto 1/ [ | ω\ | \ln ^{2}( Λ/| ω\ | \ ) \ ] $ near the Dirac point $ω\rightarrow …
We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods and subsequently the Schrödinger equation was solved for the nuclear motion. Our calculations show a large tunnelling splitting $3 Γ$ of about 86 cm$^{-1}$. %, which is large as compared to the typical strain splitting. The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy leading to a significant broadening of the Jahn-Teller active $sp^…
We have used scanning tunneling microscopy (STM) to investigate two types of hydrogen defect structures on monolayer graphene supported by hexagonal boron nitride (h-BN) in a gated field-effect transistor configuration. The first H-defect type is created by bombarding graphene with 1-keV ionized hydrogen and is identified as two hydrogen atoms bonded to a graphene vacancy via comparison of experimental data to first-principles calculations. The second type of H defect is identified as dimerized hydrogen and is created by depositing atomic hydrogen having only thermal energy onto a graphene sur…
Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation and revealed atomistic mechanisms in the healing of single, double and triple vacancies of single layer graphene and silicene. Silicon adatom, which is adsorbed to silicene at the top site forms a dumbbell like structure by pushing one Si atom underneath. The asymmetric reconstruction of the single vacancy in graphene is induced by the magnetization through the rebonding of two dangling bonds and acquiring a si…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a local distortion is formed around the vacancy, with reconstruction of two atomic bonds and with a dangling bond remaining at the third atom adjacent to the vacancy. A systematic investigation of the possible out-of-plane displacement of this third atom was then carried out, in order to ascertain its effects on the magnetic features of the system. The ground st…
We investigate the vacancy effects on quasiparticle band structure of graphene near the Dirac point. It is found that each Dirac nodal point splits into two new nodal points due to the coherent scattering among vacancies. The splitting energy between the two nodal points is proportional to the square root of vacancy concentration. In addition, an extra dispersionless impurity band of zero energy due to particle-hole symmetry is found. Our theory offers an excellent explanation to the recent experiments.
We investigate the many-body effects of a magnetic adatom in ferromagnetic graphene by using the numerical renormalization group method. The nontrivial band dispersion of ferromagnetic graphene gives rise to interesting Kondo physics different from that in conventional ferromagnetic materials. For a half-filled impurity in undoped graphene, the presence of ferromagnetism can bring forth Kondo correlations, yielding two kink structures in the local spectral function near the Fermi energy. When the spin splitting of local occupations is compensated by an external magnetic field, the two Kondo ki…
In this work the effects of impurity in various insulating phases of the twisted bilayer graphene (TBG) are studied. The well-accepted continuum model\cite{b} is employed and the local density of states (DOS) is calculated. It is found that insulating phases breaking different symmetries proposed in previous theories\cite{pa,op1,Lee_2019} are distinguishable via the number and properties of in-gap bound state peaks induced by impurities in local DOS. Insulating phases breaking the same previously proposed symmetries can be further classified by the remaining anti-unitary symmetries and disting…
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…
We study the problem of non-magnetic impurities adsorbed on bilayer graphene in the diluted regime. We analyze the impurity spectral densities for various concentrations and gate fields. We also analyze the effect of the adsorbate on the local density of states (LDOS) of the different C atoms in the structure and present some evidence of strong localization for the electronic states with energies close to the Dirac point.
We study charged impurity scattering and static screening in a top-gated substrate-supported graphene nanostructure. Our model describes how boundary conditions can be incorporated into scattering, sheds light on the dielectric response of these nanostructures, provides insights into the effect of the top gate on impurity scattering, and predicts that the carrier mobility in such graphene heterostructures decreases with increasing top dielectric thickness and higher carrier density. An increase of up to almost 60 percent in carrier mobility in ultrathin top-gated graphene is predicted.
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 …
Removing a single-carbon vacancy introduces (quasi-)localized states for both and electrons in graphene. Interactions between the localized dangling bond and quasilocalized electrons of a single-carbon vacancy in graphene are predicted to control its magnetism. However, experimentally confirming this prediction through manipulating the interactions between the and electrons remains an outstanding challenge. Here we report the manipulation of magnetism of individual single-carbon vacancy in graphene by using a scanning tunnelling microscopy (STM) tip. Our spin-polarized STM measurements, comple…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density functional theory (DFT) yield widely varying results for the magnetic moment, in the range of $μ=1.04-2.0$ $μ_{B}$. We present a multi-tool \textit{ab initio} theoretical study of the same defect, using two simulation protocols for a defect in a crystal (cluster and periodic boundary conditions) and different DFT functionals - bare and hybrid DFT, mixing a fractio…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density functional theory (DFT) yield widely varying results for the magnetic moment, in the range of $μ=1.04-2.0$ $μ_{B}$. We present a multi-tool \textit{ab initio} theoretical study of the same defect, using two simulation protocols for a defect in a crystal (cluster and periodic boundary conditions) and different DFT functionals - bare and hybrid DFT, mixing a fract…
A single-atom vacancy defect and its array in graphene and graphite were considered to be one candidate carrying the room-temperature ferromagnetism. Applying density functional theory to a single-atom vacancy in graphene-nano-ribbon (GNR), a detailed relationship between the multiple-spin-state and the Jahn-Teller distortion was studied. An equilateral triangle of an initial vacancy having six unpaired electrons had distorted to isosceles triangle by the Jahn-Teller effect. Among capable spin-state of Sz=6/2, 4/2 and 2/2, the most stable one was Sz=2/2. Total energy was 15.6 kcal/mol lower (s…
Creation of high quality p-n junctions in graphene monolayer is vital in studying many exotic phenomena of massless Dirac fermions. However, even with the fast progress of graphene technology for more than ten years, it remains conspicuously difficult to generate nanoscale and atomically-sharp p-n junctions in graphene. Here, we employ monolayer-vacancy-island engineering of Cu surface to realize nanoscale p-n junctions with atomically-sharp boundaries in graphene monolayer. The variation of graphene-Cu separations around the edges of the Cu monolayer-vacancy-island affects the positions of th…
We investigate the strain-induced coupling between a nitrogen-vacancy impurity and a resonant vibrational mode of a diamond nanoresonator. We show that under near-resonant laser excitation of the electronic states of the impurity, this coupling can modify the state of the resonator and either cool the resonator close to the vibrational ground state or drive it into a large amplitude coherent state. We derive a semi-classical model to describe both effects and evaluate the stationary state of the resonator mode under various driving conditions. In particular, we find that by exploiting resonant…
A bipartite lattice with chiral symmetry is known to host zero energy flat bands if the numbers of the two sublattices are different. We demonstrate that this mechanism of producing flat bands can be realized on graphene by introducing periodic vacancies. Using first-principle calculations, we elaborate that even though the pristine graphene does not exactly preserve chiral symmetry, this mechanism applied to holey graphene still produces single or multiple bands as narrow as ~0.5eV near the Fermi surface throughout the entire Brillouin zone. Moreover, this mechanism can combine with vacancy-e…
Understanding disorder in graphene is essential for electronic applications; in contrast to conventional materials, the extraordinarily low electron-phonon scattering1, 2 in graphene implies that disorder3-7 dominates its resistivity even at room temperature. Charged impurities5, 8-10 have been identified as an important disorder type in graphene on SiO2 substrates11, 12, giving a nearly linear carrier-density-dependent conductivity σ(n), and producing electron and hole puddles13-15 which determine the magnitude of graphene's minimum conductivity σmin10. Correlations of charged impurities are …
The remarkable electronic properties of graphene have fueled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor its electronic properties and to control its charge carriers. Here we show that a single atom vacancy in graphene can stably host a local charge and that this charge can be gradually built up by applying voltage pulses with the tip of a scanning tunneling microscope (STM). The response of the conduction electrons in graphene to the local charge is monitored with scanning tun…
We study the local moment formation and the Kondo effect at single-atom vacancies in Graphene. We develop a model accounting for the vacancy reconstruction as well as non-planarity effects induced by strain and/or temperature. Thus, we find that the dangling $σ$ orbital localized at the vacancy is allowed to strongly hybridize with the $π$-band since the scattering with the vacancy turns the hybridization into singular function of the energy ($\sim [|ε| \ln^2 ε/D]^{-1}$, $D\sim$ the bandwidth). This leads to several new types of impurity phases, which control the magnitude of the vacancy magne…
It was found that the spontaneous electric field can occur in doped graphene in an external dc electric field. The direction of the spontaneous field is perpendicular to the applied field. This effect can be connected with the nonequilibrium electron subsystem of graphene. It was also shown up the influence of problem parameters on the characteristics of the spontaneous field.
Anderson impurity problem is considered for a graphene bilayer subject to a gap-opening bias. In-gap localized states are produced even when the impurity level overlaps with the continuum of band electrons. The effect depends strongly on the polarity of the applied bias as long as hybridization with the impurity occurs within a single layer. For an impurity level inside the conduction band a positive bias creates the new localized in-gap state. A negative bias does not produce the same result and leads to a simple broadening of the impurity level. The implications for transport are discussed i…
Boltzmann diffusive transport including relaxation time and mobility in graphene limited by ionized impurity scattering is investigated. The relaxation time is evaluated with two different methods, first one directly use Boltzmann transport equation via scattering matrix, second one is based on scattering cross-section. Two methods yield the same relaxation time results for graphene. Assume linear Thomas-Fermi screening and a reasonable electron carrier density, relaxation time and mobility can be calculated and plotted, which demonstrates graphene is a very promising high mobility material fo…
Although topological insulators (TIs) are known to be robust against non-magnetic perturbations and exhibit edge or surface states as their distinct feature, experimentally it is known that vacancies often occur in these materials and impose strong perturbations. Here we investigate effects of vacancies on the stability of Z$_{2}$ topological order using the Kane-Mele (KM) model as a prototype of topological insulator. It is shown that even though a vacancy is not classified as a topological defect in KM model, it generally induces a pair of degenerate midgap states only in the TI phase. We sh…
Renowned for its sensitivity to detect the presence of numerous substances, graphene is an excellent chemical sensor. Unfortunately, which general features a dopant must have in order to enter the list of substances detectable by graphene are not exactly known. Here we demonstrate with a simple model calculation implemented in three different ways that one of such features is the symmetry properties of the impurity binding to graphene. In particular, we show that electronic scattering is suppressed when dopants are bound symmetrically to both graphene sub-lattices, giving rise to impurity invi…
We consider a double-layer system made of two parallel bilayer graphene sheets separated by a dielectric medium. We calculate the finite-temperature electrical conductivity of the first layer due to charged impurities located in two layers. We study the effects of temperature, interlayer distance, dielectric constants and impurity concentration, carrier concentration on the electrical conductivity. We show the importance of charged impurities located in layer II in determining electrical conductivity of the first layer for small interlayer distance. The results in this paper give us more under…
We study optically-induced collective excitations of graphene in the presence of a strong perpendicular magnetic field and a single impurity. We determine the energies and absorption strengths of these excitations, which become localised on the impurity. Two different types of impurity are considered i. the long-range Coulomb impurity, ii. a delta-function impurity located at either an A or B graphene sublattice site. Both impurity types result in some bound states appearing both above and below the magnetoplasmon continuum, although the effect of the short-range impurity is less pronounced. T…
We investigate the graphene-impurity interaction problem by combining experimental - scanning tunneling microscopy (STM) and spectroscopy (STS) - and theoretical - Anderson impurity model and density functional theory (DFT) calculations - techniques. We use graphene on the SiC(000-1)(2x2)_C reconstruction as a model system. The SiC substrate reconstruction is based on silicon adatoms. Graphene mainly interacts with the dangling bonds of these adatoms which act as impurities. Graphene grown on SiC(000-1)(2x2)_C shows domains with various orientations relative to the substrate so that very diffe…
We demonstrate the existence of a new type of zero energy state associated to vacancies in multilayer graphene that has a finite amplitude over the layer with a vacancy and adjacent layers, and the peculiarity of being quasi-localized in the former and totally delocalized in the adjacent ones. In a bilayer, when a gap is induced in the system by applying a perpendicular electric field, these states become truly localized with a normalizable wavefunction. A transition from a localized to an extended state can be tuned by the external gate for experimentally accessible values of parameters.
The recent experimental study of the far-infrared transmission spectroscopy of monolayer graphene has shown that the Drude peak width increases by more than $10\%$ per $1\%$ of applied mechanical strain, while the Drude weight remains unchanged. We study the influence of the strain on the resonant impurity scattering. We propose a mechanism of augmentation of the scattering rate due to the shift in the position of resonance. Using the Lifshitz model of substitutional impurities, we investigate changes in the Drude peak weight and width as functions of the Fermi energy, impurity concentration a…
We theoretically investigate the impurity levels and exchange interaction between magnetic impurities in graphene driven by an off-resonant circularly polarized light field. Our analysis captures the non-perturbative effects resulting from scattering with magnetic impurities with a strong onsite potential. Under irradiation, a dynamical band gap opens up at the Dirac point, allowing impurity levels to exist inside the gap. These impurity levels are shown to give rise to a resonance feature in the exchange energy for impurities located either at the same or different sublattices. The exchange i…
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…
The interaction between the Fermi sea of conduction electrons and a non-adiabatic attractive impurity potential can lead to a power-law divergence in the tunneling probability of charge through the impurity. The resulting effect, known as the Fermi edge singularity (FES), constitutes one of the most fundamental many-body phenomena in quantum solid state physics. Here we report the first observation of FES for Dirac Fermions in graphene driven by isolated Coulomb impurities in the conduction channel. In high-mobility graphene devices on hexagonal boron nitride substrates, the FES manifests in a…
