Phonon-limited transport coefficients in extrinsic graphene

The effect of electron-phonon scattering processes on the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations. Analytical expressions for the different transport coefficients were obtained from a variational solution of the Boltzmann equation. The phonon-limited electrical resistivity ρ(e-ph) shows a linear dependence at high temperatures and follows ρ(e-ph) ~T(4) at low temperatures, in agreement with experiments and theory previously reported in the literature. The phonon-limited thermal resistivity at low temperatures exhibits a ~T dependence and achieves a nearly constant value at high temperatures. The predicted Seebeck coefficient at very low temperatures is Q(T) ~ Π(2)k(2)_(B)/T(3eE_(F), which shows a n(-1/2) dependence with the density of carriers, in agreement with experimental evidence. Our results suggest that thermoelectric properties can be controlled by adjusting the Bloch-Grüneisen temperature through its dependence on the extrinsic carrier density in graphene.     

A differential graphene-based resonator

We describe a new, in principle, layout of a graphene resonator—a differential resonator, which makes it possible to increase substantially its sensitivity to the mass deposited on it. The differential resonator consists of two parallel graphene films, which are fastened in insulating supports; the lower film is arranged over the conducting surface. The force coupling between the films is performed by the electrostatic field in the space between them. Several equilibrium positions are possible in such a mechanical system. Small free oscillations near the stable equilibrium position are considered. The field strength is selected so that the mechanical system of two graphene films would have two close eigenfrequencies. The free oscillations of such a system have the form of intrinsic frequencies of the system much lower that the partial frequency of each film. When depositing the particle on the upper film, the partial eigenfrequency of this film decreases. In this case, the characteristic envelope frequency also decreases, and a small variation in the partial eigenfrequency leads to considerable variation in the characteristic envelope frequency. This provides higher sensitivity to the mass of the revealed particle for the differential resonator compared with the resonator based on one film.     

Unconventional integer quantum Hall effect in graphene

Monolayer graphite films, or graphene, have quasiparticle excitations that can be described by (2+1)-dimensional Dirac theory. We demonstrate that this produces an unconventional form of the quantized Hall conductivity sigma(xy) = -(2e2/h)(2n+1) with n = 0, 1, ..., which notably distinguishes graphene from other materials where the integer quantum Hall effect was observed. This unconventional quantization is caused by the quantum anomaly of the n=0 Landau level and was discovered in recent experiments on ultrathin graphite films.     

Carrier transport in two-dimensional graphene layers

Carrier transport in gated 2D graphene monolayers is considered in the presence of scattering by random charged impurity centers with density n(i). Excellent quantitative agreement is obtained (for carrier density n>10(12) cm(-2)) with existing experimental data. The conductivity scales linearly with n/n(i) in the theory. We explain the experimentally observed asymmetry between electron and hole conductivities, and the high-density saturation of conductivity for the highest mobility samples. We argue that the experimentally observed saturation of conductivity at low density arises from the charged impurity induced inhomogeneity in the graphene carrier density which becomes severe for n less, similarn(i) approximately 10(12) cm(-2).     

部分道路关闭引起的交通激波特性研究

本文根据实际交通中经常遇到的交通事故或部分道路施工等情况, 建立了部分道路关闭的交通流模型. 采用平均场理论分析和确定性NS元胞自动机规则分别对模型进行解析和数值模拟, 结果表明, 系统存在三种稳定的物理状态:低密度相、激波相和高密度相, 并找到了系统发生相变的临界密度. 理论分析和数值模拟能很好地符合.     

Theoretical investigation of structures and energetics of sodium adatom and its dimer on graphene: DFT study

Extensive ab initio calculations have been performed to study the energetics of a sodium (Na) atom and its dimer adsorbed on graphene using the SIESTA package Soler et al. (2002) [1] which works within a DFT(density functional theory)–GGA (generalized gradient approximation) pseudopotential framework. The adsorption energy, geometry, charge transfer, ionization potential and density of states (DOS), partial density states (PDOS) of adatom/dimer-graphene system have been calculated. After considering various sites for adsorption of Na on graphene, the center of a hexagonal ring of carbon atoms is found to be the preferred site of adsorption while the Na₂ dimer prefers to rest parallel to the graphene sheet. We find insignificant energy differences among adsorption configurations involving different possible sites in parallel orientation, which implies high mobility of the dimer on the graphene sheet. We also notice only a slight distortion of the graphene sheet perpendicular to its plane upon adatom adsorption. However, some lateral displacements seen are more perceptible.     

近邻层对相邻层界面能的影响

本文采用密度泛函理论比较了三层异质结(石墨烯/石墨烯/石墨烯,石墨烯/石墨烯/氮化硼和氮化硼/石墨烯/氮化硼)和双层异质结(石墨烯/石墨烯,石墨烯/氮化硼)的结合能和广义堆垛能的差异,以研究近邻层的影响. 由于近邻层的影响,相邻层结合能会有从-2.3%到22.55%的变化,但层间距的变化很小. 此外近邻层也会影响相邻层的广义堆垛能,变化值从-2%到10%,具体的变化值依赖于相邻层的性质.     

Stacking faults and partial dislocations in graphene

We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking faults (GSF), and compute their γ-curves using Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). We find evidence of metastable partial dislocations for the glide GSF only. The computed values of the stable and unstable stacking-fault energies are suggestive of a high stability of full dislocations against dissociation and of dislocation dipoles against annihilation.     

Screening, Kohn anomaly, Friedel oscillation, and RKKY interaction in bilayer graphene

We calculate the screening function in bilayer graphene (BLG) in both the intrinsic (undoped) and the extrinsic (doped) regimes within the random phase approximation, comparing our results with the corresponding single layer graphene and the regular two-dimensional electron gas. We find that the Kohn anomaly is strongly enhanced in BLG. We also discuss the Friedel oscillation and the RKKY interaction, which are associated with the nonanalytic behavior of the screening function at q=2k(F). We find that the Kohn anomaly, the Friedel oscillation, and the RKKY interaction are all qualitatively different in the BLG compared with the single layer graphene and the two-dimensional electron gas.     

Observation of long spin-relaxation times in bilayer graphene at room temperature

We report on the first systematic study of spin transport in bilayer graphene (BLG) as a function of mobility, minimum conductivity, charge density, and temperature. The spin-relaxation time τ(s) scales inversely with the mobility μ of BLG samples both at room temperature (RT) and at low temperature (LT). This indicates the importance of D'yakonov-Perel' spin scattering in BLG. Spin-relaxation times of up to 2 ns at RT are observed in samples with the lowest mobility. These times are an order of magnitude longer than any values previously reported for single-layer graphene (SLG). We discuss the role of intrinsic and extrinsic factors that could lead to the dominance of D'yakonov-Perel' spin scattering in BLG. In comparison to SLG, significant changes in the carrier density dependence of τ(s) are observed as a function of temperature.     

Electronic heat capacity in disordered graphene systems

We analyzed the electronic heat capacity of graphene systems in the presence of disorder. We consider the case of strong scatterers, working in the unitary limit. The temperature dependence of the electronic heat capacity is analyzed. Close to the clean limit we obtained the quadratic temperature dependence, corrected with a temperature and disorder dependent factor which slightly enhance the heat capacity. At very low temperatures, and in the presence of disorder, we obtained a linear temperature dependence of the electronic heat capacity. We also analyzed the temperature dependence of the electronic heat capacity in the case of extrinsic graphene.     

具有部分本征GaN帽层新型AlGaN/GaN高电子迁移率晶体管特性分析

为了优化传统Al GaN/GaN高电子迁移率晶体管(high electron mobility transistors,HEMTs)器件的表面电场,提高击穿电压,本文提出了一种具有部分本征GaN帽层的新型Al GaN/GaN HEMTs器件结构.新型结构通过在Al GaN势垒层顶部、栅电极到漏电极的漂移区之间引入部分本征GaN帽层,由于本征GaN帽层和Al GaN势垒层界面处的极化效应,降低了沟道二维电子气(two dimensional electron gas,2DEG)的浓度,形成了栅边缘低浓度2DEG区域,使得沟道2DEG浓度分区,由均匀分布变为阶梯分布.通过调制沟道2DEG的浓度分布,从而调制了Al GaN/GaN HEMTs器件的表面电场.利用电场调制效应,产生了新的电场峰,且有效降低了栅边缘的高峰电场,Al GaN/GaN HEMTs器件的表面电场分布更加均匀.利用ISE-TCAD软件仿真分析得出:通过设计一定厚度和长度的本征GaN帽层,Al GaN/GaN HEMTs器件的击穿电压从传统结构的427 V提高到新型结构的960 V.由于沟道2DEG浓度减小,沟道电阻增加,使得新型Al GaN/GaN HEMTs器件的最大输出电流减小了9.2%,截止频率几乎保持不变,而最大振荡频率提高了12%.     

Whitney singularities of solutions of partial differential equations

We classify singularities of multiple-valued solutions of higher order systems of partial differential equations in the case when projections of the corresponding integral manifolds of the Cartan distribution in the jet space to the space of independent variables have Whitney singularities.     

Shot noise in ballistic graphene

We have investigated shot noise in graphene field effect devices in the temperature range of 4.2-30 K at low frequency (f=600-850 MHz). We find that for our graphene samples with a large width over length ratio W/L, the Fano factor F reaches a maximum F ~ 1/3 at the Dirac point and that it decreases strongly with increasing charge density. For smaller W/L, the Fano factor at Dirac point is significantly lower. Our results are in good agreement with the theory describing that transport at the Dirac point in clean graphene arises from evanescent electronic states.     

二硫化钨/石墨烯异质结的界面相互作用及其肖特基调控的理论研究

采用第一性原理方法研究了二硫化钨/石墨烯异质结的界面结合作用以及电子性质,结果表明在二硫化钨/石墨烯异质结中,其界面相互作用是微弱的范德瓦耳斯力.能带计算结果显示异质结中二硫化钨和石墨烯各自的电子性质得到了保留,同时,由于石墨烯的结合作用,二硫化钨呈现出n型半导体.通过改变界面的层间距可以调控二硫化钼/石墨烯异质结的肖特基势垒类型,层间距增大,肖特基将从p型转变为n型接触.三维电荷密度差分图表明,负电荷聚集在二硫化钨附近,正电荷聚集在石墨烯附近,从而在界面处形成内建电场.肖特基势垒变化与界面电荷流动密切相关,平面平均电荷密度差分图显示,随着层间距逐渐增大,界面电荷转移越来越弱,且空间电荷聚集区位置向石墨烯层方向靠近,导致费米能级向上平移,证实了肖特基势垒随着层间距的增加由p型接触向n型转变.本文的研究结果将为二维范德瓦耳斯场效应管的设计与制作提供指导.     

Fractional quantum Hall States of Dirac electrons in graphene

We have investigated the fractional quantum Hall states of Dirac electrons in a graphene layer in different Landau levels. The relativistic nature of the energy dispersion relation of electrons in graphene significantly modifies the interelectron interactions. This results in a specific dependence of the ground state energy and the energy gaps for electrons on the Landau-level index. For the valley-polarized states, i.e., at nu=1/m, m being an odd integer, the energy gaps have the largest values in the n=1 Landau level. For the valley-unpolarized states, e.g., for the 2/3 state, the energy gaps are suppressed for n=1 as compared to those at n=0. For both n=1 and n=0, the ground state of the 2/3 system is fully valley-unpolarized.     

基于第一性原理的锂空气电池钌掺杂石墨烯正极 氧还原反应机理研究

双电解液锂空气电池因其高理论能量密度受到广泛研究,但电池正极侧氧还原反应(ORR)速率低,其反应速率是限制锂空气电池发展的主要因素之一.本文提出了以钌(Ru)掺杂单层石墨烯作为正极ORR催化剂,采用第一性原理计算nRu (n=1～3)掺杂石墨烯的电子结构和氧气在Ru掺杂石墨烯表面的吸附性能,并以过渡态搜索方法获得ORR反应路径,研究碱性溶液中Ru掺杂单层石墨烯作用下的ORR机理.研究结果表明,经Ru原子掺杂后,石墨烯能够获得稳定的掺杂结构,且电导率显著提升.同原始单层石墨烯相比,Ru掺杂石墨烯增强了对O₂的吸附能力.在三Ru(n=3)掺杂石墨烯表面进行的ORR无需克服任何能垒.此外,三Ru掺杂石墨烯表面对OH基团的吸附能最低,有利于ORR的连续进行.研究表明三Ru掺杂石墨烯有望成为一种新型的ORR催化剂以提高双电解液锂空气电池的性能.     

Transport through graphene on SrTiO3

We report transport measurements through graphene on SrTiO(3) substrates as a function of magnetic field B, carrier density n, and temperature T. The large dielectric constant of SrTiO(3) very effectively screens long-range electron-electron interactions and potential fluctuations, making Dirac electrons in graphene virtually noninteracting. The absence of interactions results in an unexpected behavior of the longitudinal resistance in the N=0 Landau level and in a large suppression of the transport gap in nanoribbons. The "bulk" transport properties of graphene at B=0 T, on the contrary, are completely unaffected by the substrate dielectric constant.     

B/N掺杂对双层石墨烯电子特性影响的第一性原理研究

利用平面波超软赝势方法研究了B/N原子单掺杂和共掺杂对双层石墨烯电子特性的影响.对掺杂双层石墨烯进行结构优化,并计算了能带结构、态密度、分波态密度等.分析表明,层间范德瓦尔斯相互作用对双层石墨烯的电子特性有比较明显的影响;B/N原子单掺杂分别对应p型和n型掺杂,会使掺杂片层的能带平移,使得体系能带结构产生较大分裂;双层掺杂的石墨烯能带结构与掺杂原子的相对位置和距离有关,对电子特性有明显的调控作用.其中特别有意义的是,B/N双层共掺杂在不同位置情况下会得到金属性或禁带宽度约为0.3 eV的半导体能带.     

Giant intrinsic carrier mobilities in graphene and its bilayer

We have studied temperature dependences of electron transport in graphene and its bilayer and found extremely low electron-phonon scattering rates that set the fundamental limit on possible charge carrier mobilities at room temperature. Our measurements show that mobilities higher than 200 000 cm2/V s are achievable, if extrinsic disorder is eliminated. A sharp (thresholdlike) increase in resistivity observed above approximately 200 K is unexpected but can qualitatively be understood within a model of a rippled graphene sheet in which scattering occurs on intraripple flexural phonons.