The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanotubes and the Mobius-like graphene strips (MGS), by molecular dynamics simulation. It is found that the thermal conductivity of MGS is less than one half of that of graphene nanoribbons. The underlying mechanism whereby MGS acquire such low thermal conductivity may be attributable to the enhanced phonon-phonon scattering and localization property, which are induced by the nontrivial topology of Mobius strip. Moreover by counting in the dimensions of MGS, a lower length/width ratio reduces its thermal conductivity, as the phonon-phonon scattering and localization within might be further elevated.
We study the optical conductivity in the low-energy regime of gapped mono- and bilayer graphene. A scaling relation is found, in which the four parameters frequency, gap, Fermi energy and temperature appear only as combination of three independent parameters. The ratio of the optical conductivity of bilayer and mononlayer graphene is exactly 2.
We studied the thermal conductivity of graphene phononic crystal (GPnC), also named as graphene nanomesh, by molecular dynamics simulations. The dependences of thermal conductivity of GPnCs on both length and temperature are investigated. It is found that the thermal conductivity of GPnCs is significantly lower than that of graphene and can be efficiently tuned by changing the porosity and period length. For example, the ratio of thermal conductivity of GPnC to thermal conductivity of graphene can be changed from 0.1 to 0.01 when the porosity is changed from about 21% to 65%. The phonon partic…
We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the range ~ 4840 to 5300 W/mK were extracted for a single-layer graphene. The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction.
Conductivity of the defectless, perfect crystal graphene is found at the neutrality point at zero temperature and in the limit of large dielectric constant of the substrate. The steady state of the graphene with weak current is assumed to be an ideal, rare plasma of particle and hole excitations governed by the Boltzmann kinetic equation.
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With the aid of first-principle calculations we examine the lattice thermal conductivity in graphene by inducing electron-phonon scattering externally. With experimentally tunable charge carrier density we find $\sim 50\%$ reduction of the lattice thermal conductivity at 200 K. The present study opens up new avenues for potential thermoelectric applications of grap…
It is shown that the experimentally observed increase of the Young's modulus in single-layer graphene with low density of point defects leads to a noticeably enhancement of the thermal conductivity in a wide temperature range due to increasing the longitudinal and transverse phonon velocities.
The extremely high thermal conductivity of graphene has received great attention both in experiments and calculations. Obviously, new feature in thermal properties is of primary importance for application of graphene-based materials in thermal management in nanoscale. Here, we studied the thermal conductivity of graphene helicoid, a newly reported graphene-related nanostructure, using molecular dynamics simulation. Interestingly, in contrast to the converged cross-plane thermal conductivity in multi-layer graphene, axial thermal conductivity of graphene helicoid keeps increasing with thickness…
We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave (LAPW) method, as implemented in the WIEN2k density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as abs…
The optical conductivities of graphene layers are strongly dependent on their stacking orders. Our first-principle calculations show that while the optical conductivities of single layer graphene (SLG) and bilayer graphene (BLG) with Bernal stacking are almost frequency independent in the visible region, the optical conductivity of twisted bilayer graphene (TBG) is frequency dependent, giving rise to additional absorption features due to the band folding effect. Experimentally, we obtain from contrast spectra the optical conductivity profiles of BLG with different stacking geometries. Some TBG…
We perform molecular dynamics simulations to study the registry effect on the thermal conductivity of few-layer graphene. The interlayer interaction is described by either the Lennard-Jones potential or the registry-dependent potential. Our calculations show that the thermal conductivity in few-layer graphene from both potentials are close to each other, i.e the registry effect is essentially not important. It is because the thermal transport in few-layer graphene is mainly limited by the interlayer breathing mode, which is insensitive to the registry.
In this paper, the effect of B and N doping on the phonon induced thermal conductivity of graphene has been investigated. This study is important when one has to evaluate the usefulness of electronic properties of B and N doped graphene. We have performed the calculations by employing density functional perturbation theory(DFPT) to calculate the inter-atomic forces=force constants of pristine/doped graphene. Thermal conductivity calculations have been carried out by making use of linearized Boltzmann transport equations (LBTE) under single-mode relaxation time approximation (RTA). The thermal …
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with substantial electronic heat transport. Our samples are graphene/metal heterostructures of transferred graphene and ultrathin metal films (Pd, Au and Ni) deposited by either thermal evaporation or rf magnetron sputtering. For the evaporated samples, we achieve an ultralow thermal conductivity of 0.06 W m-1 K-1, with phonons as the dominant heat carriers. The ultralow t…
We report a non-contact method for conductivity and sheet resistance measurements of graphene samples using a high Q microwave dielectric resonator perturbation technique, with the aim of fast and accurate measurement of microwave conductivity and sheet resistance of monolayer and few layers graphene samples. The dynamic range of the microwave conductivity measurements makes this technique sensitive to a wide variety of imperfections and impurities and can provide a rapid non-contacting characterisation method. Typically the graphene samples are supported on a low-loss dielectric substrate, su…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene is around 2200 W/mK at 300 K, a value close to the one observed theoretically and experimentally in graphite basal plane, and at higher temperatures it decreases with the expected 1/T dependence. The little variation between mono- and bi-layer thermal conductivity suggests that increasing the number of layers does not affect significantly the in-plane therma…
A recently derived formula for complex conductivity of the monolayer graphene is analyzed. We show that the real and imaginary parts in this formula obey the Kramers and Kronig dispersion relations which are a good test for validity of the formula for complex conductivity of monolayer graphene. We consider also an additional test for this formula, sensitive to the integral characteristic of the conductance such as the famous f sum rule. We write it in the two dimensional form and show that it fulfils identically if we admit the cyclotron mass as an effective one and take the principal value of…
We report strong THz-induced transparency in CVD-grown graphene where 92%-96% of the peak-field is transmitted compared to 74% at lower field strength. Time-resolved THz-pump/THz-probe studies reveal that the absorption recovers in 2-3 ps. The induced transparency is believed to arise from nonlinear pumping of carriers in graphene which suppresses the mobility and consequently the conductivity in a spectral region where the light-matter interaction is particularly strong.
The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and armchair directions are ~630 W/mK and ~1000W/mK, respectively. We find that the TC of graphene can be maximally reduced by ~80%, in both armchair and zigzag directions, when a random distribution of C12 and C13 is assumed at different doping concentrations. Therefore, our simulation results suggest an effective way to tune the TC of graphene without changing its at…
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of electronics applications. Here, we show that in contrast to expectation, the conductivity of graphene increases with increasing concentration of vacancy defects, by more than one order of magnitude. We obtain a pronounced enhancement of the conductivity after insertion of defects by both quantum mechanical transport calculations as well as experimental studies of…
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was studied. The electronic density of states reveals increasing contributions from both copper and carbon atoms near the Fermi level with decreasing Cu-G interfacial distance. Electronic conductivity of the models computed using the Kubo-Greenwood formula showed the conductivity increases with decreasing Cu-G distance. We also find that the conductivity saturates …
Penta-graphene (PG) has been identified as a novel 2D material with an intrinsic bandgap, which makes it especially promising for electronics applications. In this work, we use first-principles lattice dynamics and iterative solution of the phonon Boltzmann transport equation (BTE) to determine the thermal conductivity of PG and its more stable derivative - hydrogenated penta-graphene (HPG). As a comparison, we also studied the effect of hydrogenation on graphene thermal conductivity. In contrast to hydrogenation of graphene, which leads to a dramatic decrease in thermal conductivity (from 359…
Thermal conductivity of graphene nanoribbons (GNR) with length 106~Å and width 4.92~Å after isotopic doping is investigated by molecular dynamics with quantum correction. Two interesting phenomena are found: (1) isotopic doping reduces thermal conductivity effectively in low doping region, and the reduction slows down in high doping region; (2) thermal conductivity increases with increasing temperature in both pure and doped GNR; but the increasing behavior is much more slowly in the doped GNR than that in pure ones. Further studies reveal that the physics of these two phenomena is related to …
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally perfect nanotubes and graphene, isotopic impurities reduce thermal conductivity by up to one half by decreasing the phonon mean free path. An even larger thermal conductivity reduction, with the same physical origin, occurs in presence of structural defects including vacancies and edges in narrow graphene nanoribbons. Our calculations reconcile results of for…
The problem of phonon scattering by strain fields caused by Stone-Wales (SW) defects in graphene is studied in the framework of the deformation potential approach. An explicit form of the phonon mean free path due to phonon-SW scattering is obtained within the Born approximation. The mean free path demonstrates a specific $q$-dependence varying as $q^{-3}$ at low wavevectors and taking a constant value at large $q$. The thermal conductivity of graphene nanoribbons (GNRs) is calculated with the three-phonon umklapp, SW and rough edge scatterings taken into account. A pronounced decrease of the …
The thermal transport properties of biphenylene network (BPN), a novel sp2 -hybridized two-dimensional allotrope of carbon atoms recently realized in experiments [Fan et al., Science, 372 852-856 (2021)], are studied using the density functional theory-driven solution of the Boltzmann transport equation. The thermal transport in BPN is anisotropic and the obtained thermal conductivities are more than an order of magnitude lower than that in graphene, despite similar sp2-hybridized planar-structure of both allotropes. The lower thermal conductivity in BPN is found to originate from enhanced anh…
The minimum conductivity value as well as the linear dependence of conductivity on the charge density near the Dirac point in single and doublelayer graphene is derived from the energy-time uncertainty principle applied to ballistic charge carriers.
In this letter, we investigate numerically (by non-equilibrium molecular dynamics) and analytically the thermal conductivity of nanoscale graphene disks (NGDs), and discussed the possibility to realize FGM with only one material, NGDs. We found that the NGD has a graded thermal conductivity and can be used as FGM in a large temperature range. Moreover, we show the dependent of NGDs' thermal conductivity on radius and temperature. Our study may inspire experimentalists to develop NGD based FGMs and help heat removal of hot spots on chips by graphene.
The thermal conductivity of doped graphene flake of finite size is investigated with emphasis on the influence of mass of substituting atoms on this property. It is shown that the graphene doping by small concentrations of relatively heavy atoms results in a disproportionately impressive drop of lattice thermal conductivity.
In this work, we demonstrate that edge-oxidation of graphene can enable larger enhancement in thermal conductivity (k) of graphene-nanoplatelet (GnP)/polyetherimide (PEI) composites relative to oxidation of the basal plane of graphene. Edge oxidation (EGO) offers the advantage of leaving the basal plane of graphene intact, preserving its high in-plane thermal conductivity (kin > 2000 Wm-1K-1), while, simultaneously, the oxygen groups introduced on graphene edge enhance interfacial thermal conductance through hydrogen bonding with oxygen groups of polyetherimide (PEI), enhancing overall polymer…
An exact solution is obtained for the electromagnetic field due to an electric current in the presence of a surface conductivity model of graphene. The graphene is represented by an infinitesimally-thin, local and isotropic two-sided conductivity surface. The field is obtained in terms of dyadic Green's functions represented as Sommerfeld integrals. The solution of plane-wave reflection and transmission is presented, and surface wave propagation along graphene is studied via the poles of the Sommerfeld integrals. For isolated graphene characterized by complex surface conductivity, a proper tra…
We study the conductivity of a graphene strip taking into account electrostatically-induced charge accumulation on its edges. Using a local dependency of the conductivity on the carrier concentration we find that the electrostatic size effect in doped graphene strip of the width of 0.5 - 3 $% μ$m can result in a significant (about 40%) enhancement of the effective conductivity in comparison to the infinitely wide samples. This effect should be taken into account both in the device simulation as well as for verification of scattering mechanisms in graphene.
We theoretically study current dynamics of graphene nanoribbons subject to bias dc and ac driven fields. We showed that graphene nanoribbons exhibit negative high-harmonic differential conductivity. Negative differential conductivity appears when bias electric filed is in the neighborhood of applied ac filed amplitude. We also observe both even and odd high-harmonic negative differential conductivity at wave mixing of two commensurate frequencies. The even harmonics are more pronounced than the odd harmonics. A possible use of the present method for generating terahertz frequencies at even har…
We investigate the conductivity of doped graphene in the semiclassical Boltzmann limit, as well as the conductivity minimum within the self-consistent transport theory. Using the hard-disk model for a two-dimensional distribution of impurities gives rise to both strong increase in the slope of conductivity at low charge carrier densities in graphene and a strongly sub-linear behavior of the conductivity at high charge carrier densities when the correlation distance between the impurities is large. On the other hand, we find that a super-linear dependence of the conductivity on charge carrier d…
Applying a quasiclassical equation to carriers in graphene we found a way how to distinguish between samples with the domination of short and long range scatterers from the conductivity measurements. The model proposed explains recent transport experiments with chemically doped as well as suspended graphene.
The conductivity of doped graphene is considered taking into account scattering by short-range nonsymmetric defects, when the longitudinal and transverse components of conductivity tensor appear to be different. The calculations of the anisotropic conductivity tensor are based on the quasiclassical kinetic equation for the case of monopolar transport at low temperatures. The effective longitudinal conductivity and the transverse voltage, which are controlled by orientation of sample and by gate voltage (i.e. doping level), are presented.
We have investigated thermal conductivity of graphene laminate films deposited on polyethylene terephthalate substrates. Two types of graphene laminate were studied - as deposited and compressed - in order to determine the physical parameters affecting the heat conduction the most. The measurements were performed using the optothermal Raman technique and a set of suspended samples with the graphene laminate thickness from 9 to 44 micrometers. The thermal conductivity of graphene laminate was found to be in the range from 40 W/mK to 90 W/mK at room temperature. It was found unexpectedly that th…
All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal, heptagonal and octagonal rings. The present investigation provides a general view regarding phonon and load transfer along amorphous graphene. The developed models for the evaluation of mechanical and thermal conductivity properties yield accurate results for pristine graphene and acquired findings for amorphized graphene films are size independent. Our atomistic r…
The next-nearest neighbor interaction (NNN) is included in a tight-binding calculation of the electronic spectrum and conductivity of doped graphene. As a result, we observe a wide variation of the conductivity behavior, since the Fermi energy and the resonance peak are not shifted by the same amount. Such effect can have a profound effect in the idea of explaining the minimal conductivity of graphene as a consequence of impurities or defects. Finally, we also estimate the mean free path and relaxation time due to resonant impurity scattering.
It is a fact that the minimal conductivity $σ_0$ of most graphene samples is larger than the well-established universal value for ideal graphene $4e^2/πh$; in particular, larger by a factor $\gtrsimπ$. Despite intense theoretical activity, this fundamental issue has eluded an explanation so far. Here we present fully atomistic quantum mechanical estimates of the graphene minimal conductivity where electron-electron interactions are considered in the framework of density functional theory. We show the first conclusive evidence of the dominant role on the minimal conductivity of charged impuriti…
We describe Raman spectroscopy based method of measuring thermal conductivity of thin films, and review significant results achieved with this technique pertinent to graphene and other two-dimensional materials. The optothermal Raman method was instrumental for the discovery of unique heat conduction properties of graphene. In this method, Raman spectroscopy is used to determine the local temperature of the sample while the excitation laser is utilized as a heat source. The success of Raman spectroscopy in investigating thermal conductivity of suspended graphene and graphene-based thin films m…
We show that the origin of the universal optical conductivity in a normal $N$-layer graphene multilayer is an emergent chiral symmetry which guarantees that $σ(ω)=Nσ_{uni}$ in both low and high frequency limits. [$σ_{uni}=(π/2) e^2/h$]. We use this physics to relate intermediate frequency conductivity trends to qualitative characteristics of the multilayer stacking sequence.
The authors proposed a simple model for the lattice thermal conductivity of graphene in the framework of Klemens approximation. The Gruneisen parameters were introduced separately for the longitudinal and transverse phonon branches through averaging over phonon modes obtained from the first-principles. The calculations show that Umklapp-limited thermal conductivity of graphene grows with the increasing linear dimensions of graphene flakes and can exceed that of the basal planes of bulk graphite when the flake size is on the order of few micrometers. The obtained results are in agreement with e…
Local laser excitation and temperature readout from the intensity ratio of Stokes to anti-Stokes Raman scattering signals are employed to study the thermal properties of a large graphene membrane. The concluded value of the heat conductivity coefficient κ~ 600 W/m \cdot K is smaller than previously reported but still validates the conclusion that graphene is a very good thermal conductor.
We calculate theoretically the disorder-limited conductivity of monolayer and bilayer graphene on hexagonal boron nitride (h-BN) substrates, comparing our theoretical results with the recent experimental results. The comparison leads to a direct quantitative estimate of the underlying disorder strength for both short-range and long-range disorder in the graphene on h-BN system. We find that the good interface quality between graphene and h-BN leads to strongly suppressed charged impurity scattering compared with the corresponding SiO$_2$ substrate case, thus producing very high mobility for th…
We investigate the effect of strain and isotopic disorder on thermal transport in suspended graphene by equilibrium molecular dynamics simulations. We show that the thermal conductivity of unstrained graphene, calculated from the fluctuations of the heat current at equilibrium is finite and converges with size at finite temperature. In contrast, the thermal conductivity of strained graphene diverges logarithmically with the size of the models, when strain exceeds a relatively large threshold value of 2%. An analysis of phonon populations and lifetimes explains the divergence of the thermal con…
Boltzmann transport theory fails near the linear band-crossing of single-layer graphene and near the quadratic band-crossing of bilayer graphene. We report on a numerical study which assesses the role of inter-band coherence in transport when the Fermi level lies near the band-crossing energy of bilayer graphene. We find that interband coherence enhances conduction, and that it plays an essential role in graphene's minimum conductivity phenomena. This behavior is qualitatively captured by an approximate theory which treats inter-band coherence in a relaxation-time approximation. On the basis o…
We theoretically consider, comparing with the existing experimental literature, the electrical conductivity of gated monolayer graphene as a function of carrier density, temperature, and disorder in order to assess the prospects of accessing the Dirac point using transport studies in high-quality suspended graphene. We show that the temperature dependence of graphene conductivity around the charge neutrality point provides information about how close the system can approach the Dirac point although competition between long-range and short-range disorder as well as between diffusive and ballist…
The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and grain boundaries. Phonon scattering due to sample borders and grain boundaries is shown to result in a $T^α$-behaviour in the thermal conductivity where $α$ varies between 1 and 2. This behaviour is found to be more pronounced for nanosized grain boundaries. PACS: 65.80.Ck, 81.05.ue, 73.43.Cd
This is a theoretical study of electron transport in gated bilayer graphene - a novel semiconducting material with a tunable band gap. It is shown that the which-layer pseudospin coherence enhances the subgap conductivity and facilitates the thermally activated transport. The mechanism proposed can also lead to the non-monotonic conductivity vs. temperature dependence at a band gap size of the order of 10 meV. The effect can be observed in gapped bilayer graphene sandwiched in boron nitride where the electron-hole puddles and flexural phonons are strongly suppressed.
Assuming diffusive carrier transport and employing an effective medium theory, we calculate the temperature dependence of bilayer graphene conductivity due to Fermi-surface broadening as a function of carrier density. We find that the temperature dependence of the conductivity depends strongly on the amount of disorder. In the regime relevant to most experiments, the conductivity is a function of T/T*, where T* is the characteristic temperature set by disorder. We demonstrate that experimental data taken from various groups collapse onto a theoretically predicted scaling function.
We consider the Zitterbewegung of Dirac electrons in the monolayer graphene as the nonrelativistic analog of the phenomenon predicted by E. Schrödinger for the relativistic electrons in the free space. So we show that the Dirac electrons of monolayer graphene oscillate, i.e. produce fast fluctuation of an electron position around the mean value with rather high frequency but much less than the relativistic electrons in the free space. We also study relation between the Zitterbewegung of the conductivity electrons wave packet formed by the Fermi-Dirac distribution and the high-frequency complex…
The effect of electron-electron interaction on the low-temperature conductivity of graphene is investigated experimentally. Unlike in other two-dimensional systems, the electron-electron interaction correction in graphene is sensitive to the details of disorder. A new temperature regime of the interaction correction is observed where quantum interference is suppressed by intra-valley scattering. We determine the value of the interaction parameter, F_0 ~ -0.1, and show that its small value is due to the chiral nature of interacting electrons.
In a recent preprint Kong et al, arXiv:0902.0642v1 (2009) claimed to calculate the lattice thermal conductivity of single and bi-layer graphene 'from first principles'. The main findings were that the Umklapp-limited thermal conductivity is only slightly higher than that of high-quality bulk graphite along the basal plane, and that it does not strongly depend on the number of atomic layers. Here we explain that the calculation of Kong et al used a truncation procedure with a 'hidden' parameter, a cut-off frequency for the long-wavelength acoustic phonons, which essentially determined the final…
We measure graphene coplanar waveguides from direct current (DC) to 13.5GHz and show that the apparent resistance (in the presence of parasitic impedances) has an quadratic frequency dependence, but the intrinsic conductivity (without the influence of parasitic impedances) is frequency-independent. Consequently, in our devices the real part of the complex alternating current conductivity is the same as the DC value and the imaginary part~0. The graphene channel is modelled as a parallel resistive-capacitive network with a frequency dependence identical to that of the Drude conductivity with mo…
We theoretically study the band structure and optical conductivity of twisted bilayer graphene (TBG) near the magic angle considering the effects of lattice relaxation. We show that the optical conductivity spectrum is characterized by a series of peaks associated with the van Hove singularities in the band structure, and the peak energies evolve systematically with the twist angle. Lattice relaxation effects in TBG modify its band structure, especially the flat bands, which lead to significant shifts of the peaks in optical conductivity. These results demonstrate that spectroscopic features i…
We theoretically consider the effect of plasmon collective modes on the frequency-dependent conductivity of graphene in the presence of the random static potential of charged impurities. We develop an equation of motion approach suitable for the relativistic Dirac electrons in graphene that allows analytical high-frequency asymptotic solution in the presence of both disorder and interaction. We show that the presence of the acoustic plasmon pole (i.e. the plasmon frequency vanishing at long wavelengths as the square-root of wavevector) in the inverse dynamical dielectric function of graphene g…
In this letter we study thermal conduction in mass-graded graphene flakes by nonequilibrium molecular dynamics simulations. It is found that mass-graded graphene flakes reveal no thermal rectification effect in thermal conduction process. The dependence of thermal conductivity upon the heat flux and the mass gradient are studied to confirm the generality of the result.The mechanism leading to the absence of thermal rectification effect is also discussed.
