Electronic thermal conductivity of armchair graphene nanoribbons and zigzag carbon nanotubes

Through the Green's function formalism and tight-binding Hamiltonian model calculations, the temperature dependent electronic thermal conductivity (TC) for different diameters of zigzag carbon nanotubes and their corresponding unzipped armchair graphene nanoribbons is calculated. All functional temperature dependencies bear crossovers, for which, at higher temperatures, nanotubes have a slightly higher TC than their derived nanoribbons, while below that crossover, both systems exhibit a significant coincidence over a moderate range of lower temperatures. Noticeably, TC decreases with increasing the width or diameter of the corresponding systems. Also, at low temperatures TC is proportional to the density of states around the Fermi level, and thus increasing for metal or semiconductors of narrower gap cases.     

Influence of interlayer coupling and intra-layer Coulomb interaction on electronic transport in bilayer graphene

Calculations of renormalized perpendicular conductivity within Kubo formula employing single particle temperature dependent Green's function formalism for bilayer graphene has been attempted. On the basis of numerical analysis, perpendicular conductivity as a function of temperature, interlayer coupling, onsite Coulomb interaction and carrier concentration per site has been analyzed for both AA- and AB-stacked bilayer graphene. It is found that perpendicular conductivity increases with interlayer coupling and also with temperature at low temperatures while at higher temperatures, there is saturation in perpendicular conductivity. Influences of onsite Coulomb interaction and carrier concentration per site on perpendicular conductivity is just opposite to each other while onsite Coulomb energy suppresses the rate of increase of σ_⊥/σ_⊥0 with temperature, on the other hand increase in carrier density per site enhance this rate significantly. Finally, theoretically obtained results on temperature dependent perpendicular conductivity are viewed in terms of electronic transport data as well as recent theoretical works available in bilayer graphene.     

Charge susceptibilities of armchair graphene nanoribbon in the presence of magnetic field

We present the behaviors of both dynamical and static charge susceptibilities of undoped armchair graphene nanoribbon using the Green's function approach in the context of tight binding model Hamiltonian.Specifically,the effects of magnetic field on the the plasmon modes of armchair graphene nanoribbon are investigated via calculating the correlation function of charge density operators.Our results show that the increase of magnetic field makes the high-frequency plasmon mode for both metallic and insulating cases disappear.We also show that low-frequency plasmon mode for metallic nanoribbon appears due to increase of magnetic field.Furthermore,the number of collective excitation modes increases with ribbon width at zero magnetic field.Finally,the temperature dependence of the static charge structure factor of armchair graphene nanoribbon is studied.The effects of both magnetic field and ribbon width on the static charge structure factor are discussed in detail.     

Combined effect of the perpendicular magnetic field and dilute charged impurity on the electronic phase of bilayer AA-stacked hydrogenated graphene

We address the electronic phase engineering in the impurity-infected functionalized bilayer graphene with hydrogen atoms (H-BLG) subjected to a uniform Zeeman magnetic field, employing the tight-binding model, the Green's function technique, and the Born approximation. In particular, the key point of the present work is focused on the electronic density of states (DOS) in the vicinity of the Fermi energy. By exploiting the perturbative picture, we figure out that how the interaction and/or competition between host electrons, guest electrons, and the magnetic field potential can lead to the phase transition in H-BLG. Furthermore, different configurations of hydrogenation, namely reduced table-like and reduced chair-like, are also considered when impurities are the same and/or different. A comprehensive information on the various configurations provides the semimetallic and gapless semiconducting behaviors for unfunctionalized bilayer graphene and H-BLGs, respectively. Further numerical calculations propose a semimetal-to-metal and gapless semiconductor-to-semimetal phase transition, respectively, when only turning on the magnetic field. Interestingly, the results indicate that the impurity doping alone affects the systems as well, leading to semimetal-to-metal and no phase transition in the pristine system and hydrogenated ones, respectively. However, the combined effect of charged impurity and magnetic field shows that the pristine bilayer graphene is not influenced much as the functionalized ones and phase back transitions appear. Tuning of the electronic phase of H-BLG by using both types of electronic and magnetic perturbations play a decisive role in optical responses.     

The effect of Holstein phonons on the electrical conductivity of doped monolayer graphene

Electrical conductivity of graphene sheets is studied in the presence of coupling between lattice optical vibrations and electrons. Green's function approach is implemented to find the temperature behavior of electrical conductivity. Moreover, the effect of electronic doping on the electrical conductivity of graphene with electron–phonon interaction is investigated. Our results show that electrical conductivity increases as a function of temperature at low temperature and gets a maximum value and then decays at high temperature.     

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons

We investigate the thermal transport properties of armchair graphene nanoribbons (AGNRs) possessing various sizes of triangular vacancy defect within a temperature range of 200–600 K by using classical molecular dynamics simulation. The results show that the thermal conductivities of the graphene nanoribbons decrease with increasing sizes of triangular vacancy defects in both directions across the whole temperature range tested, and the presence of the defect can decrease the thermal conductivity by more than 40% as the number of removed cluster atoms is increased to 25 (1.56% for vacancy concentration) owing to the effect of phonon–defect scattering. In the meantime, we find the thermal conductivity of defective graphene nanoribbons is insensitive to the temperature change at higher vacancy concentrations. Furthermore, the dependence of temperatures and various sizes of triangular vacancy defect for the thermal rectification ration are also detected. This work implies a possible route to achieve thermal rectifier for 2D materials by defect engineering.     

Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene

The tight-binding Harrison model and Green's function approach have been utilized in order to investigate the contribution of hybridized orbitals in the electronic density of states(DOS) and electronic heat capacity(EHC) for four hydrogenated structures, including monolayer chair-like, table-like, bilayer AA- and finally AB-stacked graphene. After hydrogenation, monolayer graphene and bilayer graphene are behave as semiconducting systems owning a wide direct band gap and this means that all orbitals have several states around the Fermi level. The energy gap in DOS and Schottky anomaly in EHC curves of these structures are compared together illustrating the maximum and minimum band gaps are appear for monolayer chair-like and bilayer AA-stacked graphane, respectively. In spite of these, our findings show that the maximum and minimum values of Schottky anomaly appear for hydrogenated bilayer AA-stacked and monolayer table-like configurations, respectively.     

Optical properties of gapped graphene structure driven by electron electron interaction

We analyze the effects of on-site electronic coulomb repulsion U on the optical absorption and density of states of a graphene like structure with two different sublattice on-site energies in the context of Hubbard model. Mean field approximation has been implemented in order to find excitation spectrum of electronic system. Antiferromagnetic long range ordering has been considered as the ground state of model Hamiltonian. We find that the band gap in both optical conductivity and density of states decreases with strength of coulombic interaction. The absorption spectra of the graphene like structure as a nanoscale system exhibit the prominent peaks, mainly owing to the divergent density of states and excitonic effects.     

Layer and size dependence of thermal conductivity in multilayer graphene nanoribbons

Using nonequilibrium molecular dynamics method (NEMD), we have found that the thermal conductivity of multilayer graphene nanoribbons monotonously decreases with the increase of the number of layers which can be attributed to the phonon resonance effect of out-of-plane phonon modes. The reduction of thermal conductivity is proportional to the layer size, which is caused by the increase of phonon resonance. The results clearly show the dimensional evolution of thermal conductivity from quasi-one dimension to higher dimensions in graphene nanoribbons.     

Interfacial thermal resistance in multilayer graphene structures

The cross-plane thermal conductivities of multilayer graphene are investigated using nonequilibrium molecular dynamics simulation. It is found that the interfacial thermal resistance in multilayer graphene structures is strongly layer number dependent. It decreases with increasing layer number and reaches a limit as layer number is large enough. The interfacial thermal resistance for graphite and multilayer graphene has an anomalous relationship with temperature compared with that in superlattice structures. It increases with the temperatures above room temperature, which is attributed to phonon tunneling effects. Phonon tunneling probability is reduced due to the decreased phonon wavelength while temperature rises, which in turn causes the increased interfacial thermal resistance.     

Electric-field-induced plasmon in AA-stacked bilayer graphene

The collective excitations in AA-stacked bilayer graphene for a perpendicular electric field are investigated analytically within the tight-binding model and the random-phase approximation. Such a field destroys the uniform probability distribution of the four sublattices. This drives a symmetry breaking between the intralayer and interlayer polarization intensities from the intrapair band excitations. A field-induced acoustic plasmon thus emerges in addition to the strongly field-tunable intrinsic acoustic and optical plasmons. At long wavelengths, the three modes show different dispersions and field dependence. The definite physical mechanism of the electrically inducible and tunable mode can be expected to also be present in other AA-stacked few-layer graphenes.     

Electric- and magnetic-field-tuned Landau levels and Hall conductivity in AA-stacked bilayer graphene

We theoretically study the combined effect of magnetic and electric fields on the Landau levels and Hall conductivity in AA-stacked bilayer graphene. From the analytic expressions derived, we obtain explicit criterions for determining the zero-energy Landau level and different level crossings in the graphene bilayer. For providing a scheme of experimental verification, we further explore the quantum Hall effect in such a biased bilayer. It is found that the zero-conductance Hall plateau in this system can vanish at certain specific combinations of magnetic and electric fields, accompanying with the occurrence of resonance Hall conductivity steps.     

Ab-initio calculation of optical properties of AA-stacked bilayer graphene with tunable layer separation

Density functional theory based calculations revealed that optical properties of AA-stacked bilayer graphene are anisotropic and highly sensitive to the interlayer separation. In the long wave length limit of electromagnetic radiation, the frequency dependent response of complex dielectric function becomes vanishingly small beyond the optical frequency of 25.0 eV. Besides, static dielectric constant shows a saturation behaviour for parallel polarization of electric field vector when interlayer spacing is greater than 2.75 Å. As a consequence, an appropriate modification of effective fine structure constant is observed as a function of layer separation. Moreover, the bilayer systems are highly transparent in the optical frequency range of 7.0–10.0 eV. The electron energy loss function exhibits two different in-plane collective (plasmon) excitations and a single out of plane plasmon excitation. The spectral nature of different frequency dependent optical properties is observed to be very similar to that of the monolayer pristine graphene apart from their exact numerical values.     

Negative and positive magnetoresistance in bilayer graphene: Effects of weak localization and charge inhomogeneity

We report measurements of magnetoresistance in bilayer graphene as a function of gate voltage (carrier density) and temperature. We examine multiple contributions to the magnetoresistance, including those of weak localization (WL), universal conductance fluctuations (UCF), and inhomogeneous charge transport. A clear WL signal is evident at all measured gate voltages (in the hole doped regime) and temperature ranges (from 0.25 to 4.3 K), and the phase coherence length extracted from the WL data does not saturate at low temperatures. The WL data is fit to demonstrate that the electron-electron Nyquist scattering is the major source of phase decoherence. A decrease in UCF amplitude with increase in gate voltage and temperature is shown to be consistent with a corresponding decrease in the phase coherence length. In addition, a weak positive magnetoresistance at higher magnetic fields is observed, and attributed to inhomogeneous charge transport.     

Valley filtering due to orbital magnetic moment in bilayer graphene

We investigate the effect of valley-dependent orbital magnetic moment on the transmission of quasiparticles through biased bilayer graphene npn and pnp junctions in the presence of out-of-plane magnetic field. It is shown that the valley-polarized Zeeman-like energy splitting, due to the interaction of orbital magnetic moment with magnetic field, can suppress the transmission of quasiparticles of one valley while transmitting those of the other valley. This valley-selective transmission property can be exploited for valley filtering. We demonstrate that the npn and pnp junction, respectively, filters off the $K^{\prime }$-valley and K-valley particles, with nearly perfect degree of filtration.     

Effect of the anchoring groups on the switching behaviour of the dihydroazulene/vinylheptafulvene molecular junction with zigzag-edged graphene nanoribbons electrodes

The switching behaviour of dihydroazulene/vinylheptafulvene molecule with different anchoring groups sandwiched between two zigzag-edged graphene nanoribbons (ZGNRs) electrodes is investigated by applying nonequilibrium Green's function formalism combined with first-principles density functional theory. The calculated results show that the anchoring groups play a significant role in determining the electronic transport properties and switching behaviour of the molecular junctions. A higher current switching ratio without any oscillation can be obtained for the molecular junctions with carbon atom anchoring group, which suggests that this system has a broader application in future logic and memory devices.