Electronic structures of the zigzag bilayer graphite nanoribbons(Z-BGNR) with various ribbon width $N$ are studied within the tight binding approximation. Neglecting the inter-layer hopping amplitude $γ_4$, which is an order of magnitude smaller than the other inter-layer hopping parameters $γ_1$ and $γ_3$, there exist two fixed Fermi points $\pm k^*$ independent of the ribbon width with the peculiar energy dispersion near $k^*$ as $\ve (k) \sim \pm (k-k^*)^N$. By investigating the edge states of the Z-BGNR, we notice that the trigonal warping of the bilayer graphene sheets are reflected on in the edge state structure. With the inclusion of $γ_4$, the above two Fermi points are not fixed, but drift toward the vicinity of the Dirac point with the increase of the width $N$ as shown by the finite scaling method and the peculiar dispersions change to the parabolic ones. The edge magnetism of the Z-BGNR is also examined by solving the half-filled Hubbard Hamiltonian for the ribbon using the Hartree-Fock approximation. We have shown that within the same side of the edges, the edge spins are aligned ferromagnetically for the experimentally relevant set of parameters.
In contrast with carbon nanotubes, the absence of translational symmetry (or periodical boundary condition) in the restricted direction of zigzag graphene nanoribbon removes the selection rule of subband number conservation. However, zigzag graphene nanoribbons with even dimers do have the inversion symmetry. We, therefore, propose a selection rule of parity conservation for electron-phonon interactions. The electron-phonon scattering matrix in zigzag graphene nanoribbons is developed using the tight-binging model within the deformation potential approximation.
The zigzag edge graphene nanoribbon, which is an antiferromagnetic insulator, is found from the density-function theory calculation to display a robust Dirac point after N and B doping at the zigzag edge. More interestingly, we found that the robust Dirac point is a common feature of the honeycomb structure nanoribbon with appropriate edge sites. The zigzag edge honeycomb nanoribbon is therefore expected to provide a very useful platform for material design and development.
This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface perturbation taken into account. The properties of surface states are discussed on the basis of their classification into Tamm states and Shockley states. In armchair nanoribbons surface states are shown to close the energy gap at the Dirac point for certain edge geometries.
Zigzag graphene nanoribbons can have magnetic ground states with ferromagnetic, antiferromagnetic, or canted configurations, depending on carrier density. We show that an electric field directed across the ribbon alters the magnetic state, favoring antiferromagnetic configurations. This property can be used to prepare ribbons with a prescribed spin-orientation on a given edge.
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of bilayer hexagonal crystals are studied. The specific models of bilayer graphene and bilayer silicene are both studied. As the gated voltage increases, the total energy level, magnetic structure and band structures of the ground state and the first quasi-stable excited state are tuned. For certain region of the gated voltage, the band gaps of spin up and down are…
Based on ab-initio calculations we discuss Kondo effect due to Co adatom on graphene zigzag nanoribbon. Co atom located at hollow site behaves as spin S = 1/2 impurity with dxz and dyz orbitals contributing to magnetic moment. Dynamical correlations are analyzed with the use of complementary approximations: mean field slave boson approach, noncrossing approximation and equation of motion method. The impact of interplay between spin and orbital degrees of freedom together with the effect of peculiarities of electronic and magnetic structure of nanoribbon on many-body resonances is examined.
We studied the effect of low energy (30 keV) ionic implantation of Ga+ in the direction parallel to the graphene planes (perpendicular to c-axis) in oriented graphite ribbons with widths around 500 nm. Our experiments have reproducibly shown a reduction of electrical resistance upon implan- tation consistent with the occurrence of ionic channeling in our devices. Our results allow for new approaches in the modulation of the charge carrier concentration in mesoscopic graphite.
In the presence of the Hubbard interaction, graphene zigzag nanoribbons have spontaneous edge magnetism with anti-parallel configuration, whose amplitude can be tuned by a transversal electric field. As the electric field increases or decreases across a critical value, the edges are demagnetized or re-magnetized, respectively. A magnetic field at each edge determines the orientation of the re-magnetization. Thus, a combination of slowly varying transversal electric field and magnetic field in monolayer graphene zigzag nanoribbon could drive the quantum system into a bistability loop. The same …
Graphene nanoribbons with zigzag terminated edges have a magnetic ground state characterized by edge ferromagnetism and antiferromagnetic inter edge coupling. This broken symmetry state is degenerate in the spin orientation and we show that, associated with this degeneracy, the system has topological solitons. The solitons appear at the interface between degenerate ground states. These solitons are the relevant charge excitations in the system. When charge is added to the nanoribbon, the system energetically prefers to create magnetic domains and accommodate the extra electrons in the interfac…
We study spin-orbit torques and charge pumping in magnetic quasi-one dimensional zigzag nanoribbons with hexagonal lattice, in the presence of large intrinsic spin-orbit coupling. Such a system experiences topological phase transition from a trivial band insulator to a quantum spin Hall insulator either by tuning the magnetization direction or the intrinsic spin-orbit coupling. We find that spin-charge conversion efficiency (i.e. spin-orbit torque and charge pumping) is dramatically enhanced at the topological transition, displaying a substantial angular anisotropy.
Profiles of the spin and orbital angular momentum accumulations induced by a longitudinally applied electric field are explored in nanoribbons of $p$-band systems with a honeycomb lattice. We show that nanoribbons with zigzag borders can exhibit orbital magnetoelectric effects. More specifically, we have found that purely orbital magnetization oriented perpendicularly to the ribbon may be induced in these systems by means of the external electric field, when sublattice symmetry is broken. The effect is rather general and may occur in other multi-orbital materials.
In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp_3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp_3 to sp_2 hybridized carbon atoms. On the basis of theoretical analyses, band gap values of ZGNRs are found to be strongly dependent on relative arrangement of sp3 to sp2 hybridized carbon atoms at the edges for a defect concentration; so the findings would greatly help in understanding band gap of nanoribbons for their electronic applications.
Using full-band electron and phonon dispersion relation, we investigate the temperature dependence of Joule heating in Zigzag Graphene Nanoribbons under high-field. At different temperatures of 300 K, 600 K, and 900 K, the Joule heating always increases linearly with time or the power is a constant. Although the scattering rates at 900 K and 600 K are 113 and 55 times higher than that of 300 K, the Joule heating power of 900 K and 600 K are just 12.6 and 6.7 timers higher than that of 300 K.
We investigate transport properties of the junctions in which the graphene nanoribbon with the zigzag shaped edges consisting of the $N$ legs is sandwiched by the two normal metals by means of recursive Green's function method. The conductance and the transmission probabilities are found to have the remarkable properties depending on the parity of $N$. The singular behaviors close to E=0 with $E$ being the Fermi energy are demonstrated. The channel filtering is shown to occur in the case with $N=$ even.
An interesting property of zigzag graphene nanoribbons is the presence of edge states which are extended along its borders but localized in the transverse direction. We show that because of this property, electron transport through an externally induced potential well displays two-paths-interference oscillations when subject either to a magnetic or a transverse electric field. This effect does not require the existence of an actual `hole' in the nanoribbon's geometry. Moreover, since edge states are spin polarized, having opposite polarization on opposite sides, such interference effect can be…
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calculations. It is found that the electronic and magnetic properties of the asymmetrically-notched graphene nanoribbons are closely related with the depth of notches, but weekly dependent on the length of notches. As the relative depth of notch increases, the energy level of spin-up and spin-down becomes greatly shifted, associated with the gradual increase of magnetic momentum. The asymmetric band shift allows the asymme…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $π$-orbital Hubbard-model mean-field approximation. Departures from half-filling alter the magnetism, leading to states with charge density variation across the ribbon and parallel spin-alignment on opposite edges. Finite carrier densities cause the spin-density near the edges to decrease steadily, leading eventually to the absence of magnetism. At low doping densities the system shows a tendency to multiferroic order in which edge charges and spins are simultaneously polarized.
We study the role of non-locality of exchange in a neutral zigzag graphene nanoribbon within the $π$-orbital unrestricted Hartree-Fock approximation. Within this theory we find that the magnetic features are further stabilized for both the intra-edge and inter-edge exchange compared to mean field theories of zigzag ribbon based on local exchange (like the Hubbard model or the ab-initio Local Density Approximation). The inter-edge exchange produces an enhancement of the band-gap of the magnetic ground-state solutions. The effect of this enhanced exchange on the edge states can not be satisfacto…
Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In particular, using sodium atoms for the saturation of ZGNR edges at half the concentration of edge-carbon atoms make it a one dimensional, perfect semimetal, where the valance and conduction bands meet at only a single, Dirac-like point. Unlike pristine graphene, the Dirac-"cones" of Na-ZGNR is not symmetric with respect to wave vector, but rather it is tilt…
Effects of electron-electron and spin-orbit interactions on the ground-state magnetic configuration and on the corresponding thermoelectric and spin thermoelectric properties in zigzag nanoribbons of two-dimensional hexagonal crystals are analyzed theoretically. Thermoelectric properties of quasi-stable magnetic states are also considered. Of particular interest is the influence of Coulomb and spin-orbit interactions on the topological edge states and on the transition between the topological insulator and conventional gap insulator states. It is shown that the interplay of both interactions h…
We investigate spin transport in diffusive graphene nanoribbons with both clean and rough zigzag edges, and long-range potential fluctuations. The long-range fields along the ribbon edges cause the local doping to come close to the charge neutrality point forming $p$-$n$ junctions with localized magnetic moments, similar to the predicted magnetic edge of clean zigzag graphene nanoribbons. The resulting random edge magnetization polarizes charge currents and causes sample-to-sample fluctuations of the spin currents obeying universal predictions. We show furthermore that, although the average sp…
The electronic nonlinear transport through ultra narrow graphene nanoribbons (sub-$10nm$) is studied. A stable region of negative differential resistance (NDR) appears in the I-V characteristic curve of {\it odd} zigzag graphene nanoribbons (ZGNRs) in both positive and negative polarity. This NDR originates from a transport gap inducing by a selection rule which blocks electron transition between disconnecting energy bands of ZGNR. Based on this transition rule, on/off ratio of the current increases exponentially with the ribbon length up to $10^5$. In addition, charging effects and also spati…
Conductance fluctuations produced by the presence of disorder in zigzag and armchair graphene nanoribbons are studied. We show that quantum transport in zigzag nanoribbons takes place via edge states which are exponentially localized, as in the standard Anderson localization problem, whereas for armchair nanoribbons the symmetry of the graphene sublattices produces anomalous localization, or delocalization. We show that these two different electron localizations lead to significant differences of the conductance statistics between zigzag and armchair nanoribbons. In particular, armchair nanori…
We study the low energy spin excitations of zigzag graphene nanoribbons of varying width. We find their energy dispersion at small wave vector to be dominated by antiferromagnetic correlations between the ribbon's edges, in accrodance with previous calculations. We point out that spin wave lifetimes are very long due to the semi-conducting nature of the electrically neutral nanoribbons. However, application of very modest gate voltages cause a discontinuous transition to a regime of finite spin wave lifetime. By further increasing doping the ferromagnetic alignments along the edge become unsta…
We investigate the effects of randomly distributed atomic defects on the magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. For a balanced defect distribution among the sublattices of the honeycomb lattice in the bulk region of the ribbon, the ground state antiferromagnetism of the edge states remains unaffected. By analyzing the excitation spectrum, we show that while the antiferromagnetic ground state is susceptible to single spin flip excitations from edge states to magnetic defect states at low defect concentrations, it's overall stabi…
The simple Hubbard Hamiltonian with the mean field approximation is used to know about the energy bands and spin susceptibilities of zigzag graphene nanoribbons. Depending on the electron doping, antiferromagnetic or ferromagnetic configurations are possible; in the former, an energy gap exits which is proportional to the Hubbard parameter, while in the latter the up and down spin bands intersect the Fermi level. Due to the two dimensional nature of the system, a susceptibility square matrix is necessary to explain the self-correlations and correlations between spins in the ribbon unit cell. T…
By combining Floquet theory with Green's function formalism, we present non-adiabatic quantum spin and charge pumping through a zigzag ferromagnetic graphene nanoribbon including a double-barriers structure driven weakly by two local $ac$ gate voltages operating with a phase-lag. Over a wide range of Fermi energies, interesting quantum pumping such as i) pure spin pumping with zero net charge pumping, ii) pure charge pumping and iii) fully spin polarized pumping can be achieved by tuning and manipulating driving frequency in the non-adiabatic regime. Spin polarized pumping which is measurable …
Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the electrodes, the electron transport through the localized edge states can occur only if the channel length between electrodes is smaller than the decay length of these localized zigzag edge states. When the armchair edges are coupled to the electrodes, there is an interesting thermoelectric behavior associated with the mid-gap states when the GNR is in the semicondu…
We study the conductivity of disordered zigzag graphene nanoribbons in the incoherent regime by using the Boltzmann equation approach. The band structure of zigzag nanoribbons contains two energy valleys, and each valley has an excess one-way channel. The crucial point is that the numbers of conducting channels for two propagating directions are imbalanced in each valley due to the presence of an excess one-way channel. It was pointed out that as a consequence of this imbalance, a perfectly conducting channel is stabilized in the coherent regime if intervalley scattering is absent. We show tha…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons. The edge magnetism gradually decreases when graphene/electrode interfaces become more and more transparent for electrons. In addition to the graphene/electrode coupling strength, also the aspect ratio parameter, i.e. a width/length ratio of the graphene nanoribbon, is crucial for the suppression of edge magnetism. The present theory uses a tight-binding meth…
We study the influence of ripple waves originating from the electromechanical effects on spin relaxation caused by electromagnetic fields in armchair and zigzag graphene nanoribbons (GNRs). By utilizing analytical expressions supported by numerical simulations, we show that it is possible to tune the spin flip behaviors ON and OFF due to ripple waves in GNRs for potential applications in straintronic devices. This finding is similar to recently made observations on the design of spintronic devices in III-V semiconductor quantum dots, where the sign change in the effective Land$\mathrm{\acute{e…
Properties of bulk and boundaries of materials can, in general, be quite different, both for topological and non-topological reasons. One of the simplest boundary problems to pose is the tight-binding problem of noninteracting electrons on a finite honeycomb lattice. Despite its simplicity, the problem is quite rich and directly related to the physics of graphene. We revisit this long-studied problem and present an analytical derivation of the electron spectrum and wave functions for graphene rectangular derivatives. We provide an exact analytical description of extended and localized states, …
We study the interaction energy between two graphene nanoribbons by first principles calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even more stable than Bernal, competing in energy for wider ribbons. This behavior is due to the magnetic interaction between edge states. We relate the reduction of the magnetization in zigzag nanoribbons with increasing ribbon width to the structural changes produced by the magnetic interaction, and show that when deposited on a substrate, zigzag bilayer ribbons remain magnetic…
We provide a systematic quantitative description of spin polarization in armchair and zigzag graphene nanoribbons in a perpendicular magnetic field. We first address spinless electrons within the Hartree approximation studying the evolution of the magnetoband structure and formation of the compressible strips. We discuss the potential profile and the density distribution near the edges and the difference and similarities between armchair and zigzag edges. Accounting for the Zeeman interaction and describing the spin effects via the Hubbard term we study the spin-resolved subband structure and …
The nonequilibrium time-dependent fluctuations of charge current have recently emerged as a sensitive experimental tool to probe ballistic transport through evanescent wave functions introduced into clean wide and short graphene strips by the attached metallic electrodes. We demonstrate that such "pseudo-diffusive" shot noise can be substantially modified in zigzag graphene nanoribbon (ZGNR) due to the topology of its edges responsible for localized states that facilitate ferromagnetic ordering along the edge when Coulomb interaction is taken into account. Thus, the shot noise enhancement of u…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the low-energy spectrum is markedly changed in comparison to the pristine zz edge. We found that the electronic DOS at the Fermi level is different from zero at any width of graphene nanoribbons. In contrast, for ribbons with heptagons only at one side and pentagons at another one the energy gap at the Fermi level is open and the DOS is equal to zero. The reason is th…
Two-dimensional Floquet systems consisting of irradiated valley-polarized metal are investigated. For the corresponding static systems, we consider two graphene models of valley-polarized metal with either a staggered sublattice or uniform intrinsic spin-orbital coupling, whose Dirac point energies are different from the intrinsic Fermi level. If the frequency of irradiation is appropriately designed, the largest dynamical gap (first-order dynamical gap) opens around the intrinsic Fermi level. In the presence of the irradiation, two types of edge state appear at the zigzag edge of semi-infinit…
Spin-orbital interactions (SOI) in silicene results in the quantum spin Hall effect, while the Hubbard-induced Coulomb interaction in zigzag nanoribbons often generates a band gap with the anti-ferromagnetic (AF) spin orders on two edges. In this paper we systematically study these two joint contributions to the zigzag silicene-like nanoribbons (zSiNR). Some topological and magnetic phase transitions are investigated with different material parameters and external fields. We find when the ribbon width or the SOI value exceeds some critical value, the SOI may overcome the Coulomb interaction an…
We study the emergence of Majorana zero modes (MZMs) at the ends of a finite double zigzag honeycomb nanoribbon (zHNR). We show that a double zHNR geometry can host spin-polarized MZMs at its ends. We considered a minimal model composed by first nearest neighbor hopping, Rashba spin-orbit coupling (RSOC), p-wave superconducting pairing, and an applied external magnetic field (EMF). The energy spectrum regions with either spin up or down MZMs belong to distinct topological phase transitions characterized by their corresponding winding numbers and can be accessed by tunning the chemical potentia…
We consider a zigzag nanoribbon of MoS2 and study its spin-dependent conductance and spin-polarization in presence (absent) of an external electric field. The field is not only perpendicular to the molybdenum plane (called vertical field Ez) but also to the transport direction of electrons (called transverse field Et). It is shown that, while in the absent of the external electric field, two bands of seven bands are spin split in the valence band but no spin splitting is seen at point . Under applying the electric field we show, the ribbon behaves as a prefect spin up (down) filter if and only…
Electric transport of a zigzag graphene nanoribbon through a step-like potential or a barrier potential is investigated by using the recursive Green's function method. In the case of the step-like potential, we demonstrate numerically that scattering processes obey a selection rule for the band indices when the number of zigzag chains is even; the electrons belonging to the ``even'' (``odd'') bands are scattered only into the even (odd) bands so that the parity of wavefunctions is preserved. The so-called valley-valve effect can be explained by this selection rule. In the case of the barrier p…
We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair ribbons of comparable widths due to an anisotropy in phonon dispersion for graphene nanoribbons: low-frequency bands in zigzag ribbons are more dispersive than those in armchair ribbons. The edges with and without hydrogen-passivation modify the atomic structure and ultimately influence the phonon thermal transport differently for the two ribbon types.
We study the interaction effects on the ground state of nanographite ribbons with zigzag edges. Within the mean-field approximation, we found that there are two possible phases: the superconducting (SC) phase and the excitonic insulator (EI). The two phases are separated by a first-order transition point. After taking into account the low-lying fluctuations around the mean-field solutions, the SC phase becomes a spin liquid phase with one gapless charge mode. On the other hand, all excitations in the EI phase, especially the spin excitations, are gapped.
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS$_2$ bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain ener…
Using a multi-orbital tight-binding model, we have studied the edge states of zigzag silicene, germanene, and stanene nanoribbons (ZSiNRs, ZGeNRs and ZSnNRs, respectively) in the presence of the Coulomb interaction and a vertical electric field. The resulting edge states have non-linear energy dispersions due to multi-orbital effects, and the nanoribbons show induced magnetization at the edges. Owing to this non-linear dispersion, ZSiNRs, ZGeNRs and ZSnNRs may not provide superior performance in field effect transistors, as has been proposed from single-orbital tight-binding model calculations…
Using a tight binding model, we theoretically study the electronic properties of zigzag boron-carbon-nitride (BCN) nanoribbons where the outermost C atoms of zigzag graphene nanoribbons are replaced with B and N atoms. We show that the flat bands and edge states appear at the Fermi level when the number of B and N atoms are equal except the case of six times supercell. To investigate the origin of the edge states in BCN nanoribbons, we consider the semi-infinite graphene sheet with zigzag edge where outermost C atoms are replaced with B and N atoms. We analytically demonstrate the presence of …
The magnetoconductance of graphene nanoribbons with rough zigzag and armchair edges is studied by numerical simulations. nanoribbons with sufficiently small bulk disorder show a pronounced magnetoconductance minimum at cyclotron radii close to the ribbon width, in close analogy to the wire peak observed in conventional semiconductor quantum wires. In zigzag nanoribbons, this feature becomes visible only above a threshold amplitude of the edge roughness, as a consequence of the reduced current density close to the edges.
We report a numerical study on Aharonov-Bohm (AB) effect and parity selective tunneling in pn junctions based on zigzag graphene nanoribbon rings. We find that when applying a magnetic field to the ring, the AB interference can reverse the parity symmetry of incoming waves and hence can strongly modulate the parity selective transmission through the system. Therefore, the transmission between two states of different parity exhibits the AB oscillations with a π-phase shift, compared to the case of states of same parity. On this basis, it is shown that interesting effects such as giant (both pos…
We investigate the effect of vacancy defects on the electronic and magnetic properties of zigzag graphene nanoribbons (zGNRs) by making use of the Green's function formalism in combination with the tight-binding Hamiltonian. The evolution of the indirect exchange coupling, known as Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, including single, double, and multiple 5-8-5 divacancy defects is explained. Our numerical calculations show that the changes in the electronic structure and the exchange coupling of zGNRs depend significantly on the location of the divacancy defects with respect to …
The nonlinear spin-dependent transport properties in zigzag graphene nanoribbons (ZGNRs) edge doped by an atom of group III and V elements are studied systematically using density functional theory combined with non-equilibrium Greens functions. The dopant type, acceptor or donor, and the geometrical symmetry, odd or even, are found critical in determining the spin polarization of the current and the current-voltage characteristics. For ZGNRs substitutionally doped on the lower-side edge, the down (up) spin current dominates in odd-(even-)width ZGNRs under a bias voltage around 1V. Remarkably,…
We study the conductance of graphene nanoribbons with long-range disorder. Due to the absence of intervalley scattering from the disorder potential, time-reversal symmetry (TRS) can be effectively broken even without a magnetic field, depending on the type of ribbon edge. Even though armchair edges generally mix valleys, we show that metallic armchair nanoribbons possess a hidden pseudovalley structure and effectively broken TRS. In contrast, semiconducting armchair nanoribbons inevitably mix valleys and restore TRS. As a result, in strong disorder metallic armchair ribbons exhibit a perfectly…
We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal transport while being only weakly detrimental to electronic conduction. The behavior of the electronic and phononic elastic mean free paths points to the possibility of realizing an electron-crystal coexisting with a phonon-glass. The calculated thermoelectric figure of merit (ZT) values qualify zigzag graphene nanoribbons as a very promising material for thermoele…
Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and electronic properties of SW defects in bulk silicene and its nanoribbons as a function of their concentration using the methods of periodic boundary conditions with first-principles calculations. We first calculate the formation energy, structural properties, and electronic band structures of SW defects in bulk silicene, with dependence on the concentration of SW d…
The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are antiferromagnetic semiconductors, we show by means of first-principles and tight-binding calculations that zigzag graphene nanoribbons supported on graphene are half-metallic as a result of spin- and pseudospin-symmetry breaking. In particular, half-metallic Dirac cones are formed at K (K') near the Fermi level. The present results demonstrate that the unique combination of…
We study electronic properties of graphene derivatives which have closed edges. They are finite-length graphene nanoribbons and graphene nanodisks. No metallic states are found in finite-length zigzag nanoribbons though all infinite-length zigzag nanoribbons are metallic. We also study hexagonal, parallelogrammic and trigonal nanodisks with zigzag or armchair edges. No metallic states are found in these nanodisks either except trigonal zigzag nanodisks. It is interesting that we can design the degeneracy of the metallic states arbitrarily in trigonal zigzag nanodisks by changing the size.
Using the determinant quantum Monte-Carlo method, we elucidate the strain tuning of edge magnetism in zigzag graphene nanoribbons. Our intensive numerical results show that a relatively weak Coulomb interaction may induce a ferromagnetic-like behaviour with a proper strain, and the edge magnetism can be enhanced greatly as the strain along the zigzag edge increases, which provides another way to control graphene magnetism even at room temperature.
Electron transport in a disordered graphene nanoribbon with zigzag edges is crucially affected by a perfectly conducting channel (PCC), which is stabilized if intervalley scattering is ignorable. In the presence of such a PCC, the dimensionless conductance g of the system decreases to the quantized value of g = 1 with increasing system length L. In the realistic case where intervalley scattering is weak but not ignorable, the PCC is gradually destabilized with increasing L, and g eventually decays to zero owing to the onset of Anderson localization. Here, we show that such destabilization of t…
We propose versatile materials based on the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in a zigzag silicene nanoribbon (ZSNR) on half filling in the presence of an out-of-plane electric field. We show that the topological phase transition in the band dispersion of ZSNR can be probed by using the RKKY interaction. We find that, due to the zero-energy edge states of the ZSNR, the exchange coupling is significantly enhanced when the impurities are located on the zigzag edges, and also explore that the strength of the interaction in the topological insulator phase is much greater than that w…
