多空穴错位分布对石墨纳米带中热输运的影响

利用非平衡格林函数方法研究了石墨纳米带中三空穴错位分布对热输运性质的影响.研究结果发现:三空穴竖直并排结构对低频声子的散射较小,导致低温区域三空穴竖直并排时热导最大,而在高频区域,三空穴竖直并排结构对高频声子的散射较大,导致较高温度区域三空穴竖直并排时热导最小;三空穴的相对错位分布仅能较大幅度地调节面内声学模高频声子的透射概率,而三空穴的相对错位分布能较大幅度地调节垂直振动膜高频声子和低频声子的透射概率,导致三空穴的相对错位分布不仅能大幅调节面内声学模和垂直振动模的高温热导,也能大幅调节垂直振动模的低温热导.研究结果阐明了空穴位置不同的石墨纳米带的热导特性,为设计基于石墨纳米带的热输运量子器件提供了有效的理论依据.     

多孔石墨烯纳米带各向异性和超低热导的理论研究

利用非平衡格林函数方法研究了多孔石墨烯纳米带的热输运性质.结果表明,由于纳米孔洞的存在,多孔石墨烯纳米带的热导远低于石墨烯纳米带的热导.室温下,锯齿型多孔石墨烯纳米带的热导仅为相同尺寸锯齿型石墨烯纳米带热导的12％.这是由于多孔石墨烯纳米带中的纳米孔洞导致的声子局域化引起的.另外,多孔石墨烯纳米带的热导具有显著的各向异...     

Phonon scattering and thermal conductance properties in two coupled graphene nanoribbons modulated with bridge atoms

The phonon scattering and thermal conductance properties have been studied in two coupled graphene nanoribbons connected by different bridge atoms by using density functional theory in combination with non-equilibrium Green's function approach. The results show that a wide range of thermal conductance tuning can be realized by changing the chemical bond strength and atom mass of the bridge atoms. It is found that the chemical bond strength (bridge atom mass) plays the main role in phonon scattering at low (high) temperature. A simple equation is presented to describe the relationship among the thermal conductance, bridge atom, and temperature.     

Perfectly conducting channel and universality crossover in disordered graphene nanoribbons

The band structure of graphene ribbons with zigzag edges have two valleys well separated in momentum space, related to the two Dirac points of the graphene spectrum. The propagating modes in each valley contain a single chiral mode originating from a partially flat band at the band center. This feature gives rise to a perfectly conducting channel in the disordered system, if the impurity scattering does not connect the two valleys, i.e., for long-range impurity potentials. Ribbons with short-range impurity potentials, however, through intervalley scattering display ordinary localization behavior. The two regimes belong to different universality classes: unitary for long-range impurities and orthogonal for short-range impurities.     

Novel conductance step in carbon nanotube with wing-like zigzag graphene nanoribbons

Connecting one armchair carbon nanotube(CNT) to several zigzag graphene nanoribbons(ZGNRs) we find that the topologically-protected edge states of ZGNRs and the massless Dirac particle inherited from CNT still hold from the analysis of the band structure and the edge state. Furthermore, the lowest conductance step at the valley bottom increases proportionally with increasing the number of ZGNR wings. A novel conductance step of a peak occurs in the valley, which is two steps higher than the lowest step at the valley bottom. In addition, with increasing the number of ZGNR wings the width of the novel conductance step becomes narrow.     

Density inhomogeneity driven percolation metal-insulator transition and dimensional crossover in graphene nanoribbons

Transport in graphene nanoribbons with an energy gap in the spectrum is considered in the presence of random charged impurity centers. At low carrier density, we predict and establish that the system exhibits a density inhomogeneity driven two dimensional metal-insulator transition that is in the percolation universality class. For very narrow graphene nanoribbons (with widths smaller than the disorder induced length scale), we predict that there should be a dimensional crossover to the 1D percolation universality class with observable signatures in the transport gap. In addition, there should be a crossover to the Boltzmann transport regime at high carrier densities. The measured conductivity exponent and the critical density are consistent with this percolation transition scenario.     

Electronic properties and conductance suppression of defected and doped zigzag graphene nanoribbons

By using the first-principles calculation based on density functional theory, we investigate the electronic structures and transport properties of the defected and doped zigzag graphene nanoribbons (ZGNRs). The effects of multivacancies defects and impurities have been considered. The results show that band structures of ZGNRs can be tuned strongly and currents drop drastically due to the defect and impurities. Moreover, the notable suppression of conductance can be found near the Fermi level, leading to the negative differential resistance (NDR) behavior under low bias. This effect presents a possibility in novel nanoelectronics devices application.     

Alkyl group functionalization-induced phonon thermal conductivity attenuation in graphene nanoribbons

We calculated the room-temperature phonon thermal conductivity and phonon spectrum of alkyl group-functionalized zigzag graphene nanoribbons(ZGNRs) with molecular dynamics simulations. The increase in both chain length and concentration of alkyl groups caused remarkable reduction of phonon thermal conductivity in functionalized ZGNRs. Phonon spectra analysis showed that functionalization of ZGNR with alkyl functional groups induced phonon–structural defect scattering, thus leading to the reduction of phonon thermal conductivity of ZGNR. Our study showed that surface functionalization is an effective routine to tune the phonon thermal conductivity of GNRs, which is useful in graphene thermal-related applications.     

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.     

Mechanical properties and thermal conductivity of the twisted graphene nanoribbons

Molecular dynamics method was used to simulate the twists of four GNRs (graphene nanoribbons), two AGNRs (armchair GNRs), and two ZGNRs (zigzag GNRs). Thermal conductivity of the length-fixing GNRs under torsion and at high temperature was calculated. It is found that the ZGNRs have better torsional rigidity than the AGNRs; under the torsional deformation of 34.2°/nm local buckling occurs in the length-fixing GNRs, and under the deformation of 22.8°/nm overall buckling occurs in the ones with free-length. In the range of investigated twist-angle and temperature, the thermal conductivity of the length-fixing GNRs decreases with the increase of torsional deformation and temperature. The wider GNRs have better anti-torsion capability and thermal conductivity.     

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.     

Rippling and the external electric field on conductance in corrugated graphene nanoribbons molecular device

Molecular devices constructed using corrugated graphene nanoribbons (GNRs) are proposed in the paper. Recursive Green's function calculations show that the intrinsic ripples in graphene and the external electric field energy play important roles on the electron transport properties. Negative differential resistance is observed in zigzag corrugated GNRs. With the wavelength of the ripples decreasing, both the zigzag and armchair corrugated GNRs exhibit ON/OFF characteristics. On applying external electric field, current decreases dramatically in zigzag corrugated GNRs. These findings show that corrugated GNRs can be used to design functional nanoscale devices.     

Vibrational properties and Raman spectra of different edge graphene nanoribbons,studied by first-principles calculations

The vibrational properties and Raman spectra of graphene nanoribbons with six different edges have been studied by using the first-principles calculations. It is found that edge reconstruction leads to the emergence of localized vibrational modes and new topological defect modes, making the different edges identified by polarized Raman spectra. The radial breathing-like modes are found to be independent of the edge structures, while the G-band-related modes are affected by different edge structures. Our results suggest that the polarized Raman spectrum could be a powerful experimental tool for distinguishing the GNRs with different edge structures due to their different vibrational properties.     

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.     

Magnetoconductance of graphene nanoribbons

The electronic and transport properties of monolayer and AB-stacked bilayer zigzag graphene nanoribbons subject to the influences of a magnetic field are investigated theoretically. We demonstrate that the magnetic confinement and the size effect affect the electronic properties competitively. In the limit of a strong magnetic field, the magnetic length is much smaller than the ribbon width, and the bulk electrons are confined solely by the magnetic potential. Their properties are independent of the width, and the Landau levels appear. On the other hand, the size effect dominates in the case of narrow ribbons. In addition, the dispersion relations rely sensitively on the interlayer interactions. Such interactions will modify the subband curvature, create additional band-edge states, change the subband spacing or the energy gap, and separate the partial flat bands. The band structures are symmetric or asymmetric about the Fermi energy for monolayer or bilayer nanoribbons, respectively. The chemical-potential-dependent electrical and thermal conductance exhibits a stepwise increase behaviour. The competition between the magnetic confinement and the size effect will also be reflected in the transport properties. The features of the conductance are found to be strongly dependent on the field strength, number of layers, interlayer interactions, and temperature.     

Energy gaps in graphene nanoribbons

Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them. Our ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetization. The rich gap structure for ribbons with armchair shaped edges is further obtained analytically including edge effects. These results reproduce our ab initio calculation results very well.     

Modulated thermal transport for flexural and in-plane phonons in double-stub graphene nanoribbons

Thermal transport properties are investigated for out-of-plane phonon modes(FPMs) and in-plane phonon modes(IPMs) in double-stub graphene nanoribbons(GNRs). The results show that the quantized thermal conductance plateau of FPMs is narrower and more easily broken by the double-stub structure. In the straight GNRs, the thermal conductance of FPMs is higher in the low temperature region due to there being less cut-off frequency and more low-frequency excited modes. In contrast, the thermal conductance of IPMs is higher in the high temperature region because of the wider phonon energy spectrum. Furthermore, the thermal transport of two types of phonon modes can be modulated by the double-stub GNRs, the thermal conductance of FPMs is less than that of IPMs in the low temperatures, but it dominates the contribution to the total thermal conductance in the high temperatures. The modulated thermal conductance can provide a guideline for designing high-performance thermal or thermoelectric nanodevices based on graphene.     

Coulomb blockade in graphene nanoribbons

We propose that recent transport experiments revealing the existence of an energy gap in graphene nanoribbons may be understood in terms of Coulomb blockade. Electron interactions play a decisive role at the quantum dots which form due to the presence of necks arising from the roughness of the graphene edge. With the average transmission as the only fitting parameter, our theory shows good agreement with the experimental data.     

Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study

The adsorption of sulfur dioxide (SO₂) on intrinsic graphene and heteroatom-doped (B, N, Al, Si, Cr, Mn, Ag, Au, and Pt) graphene samples was theoretically studied using first-principles approach based on density functional theory to exploit their potential applications as SO₂ gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. SO₂ molecule is adsorbed weakly on intrinsic graphene, and B-, N-doped graphene; in general, strong chemisorption is observed on Al-, Si-, Cr-, Mn-, Ag-, Au-, and Pt-doped graphene. The adsorption mechanisms are discussed from charge transfers and density of states. This work reveals that the sensitivity of graphene-based chemical gas sensors for SO₂ can be drastically improved by introducing appropriate dopant, and Cr, as well as Mn, may be the best choices among all the dopants.     

Minimum electrical and thermal conductivity of graphene: a quasiclassical approach

We investigate the minimum conductivity of graphene within a quasiclassical approach taking into account electron-hole coherence effects which stem from the chiral nature of low energy excitations. Relying on an analytical solution of the kinetic equation in the electron-hole coherent and incoherent cases, we study both the electrical and the thermal conductivity whose relation satisfies the Wiedemann-Franz law. We find that most of the previous findings based on the Boltzmann equation are restricted to only high mobility samples where electron-hole coherence effects are not sufficient.