Anisotropic resistivity of the monolayer graphene in the trigonal warping and connected Fermi curve regimes

In the present study, the anisotropic resistivity of the monolayer graphene has been obtained in semiclassical regime beyond the Dirac point approximation. In particular, detailed investigations were made on the dependence of conductivity on the Fermi energy. At low energies, in the vicinity of the Dirac points, band energy of the monolayer graphene is isotropic at the Fermi level. Meanwhile, at the intermediate Fermi energies anisotropic effects such as trigonal warping is expected to be the origin of the anisotropic resistivity. However, besides the band anisotropy there also exists an other source of anisotropic resistivity which was introduced by scattering matrix. At high energies it was shown that the band anisotropy is less effective than the anisotropy generated by the scattering matrix. It was also shown that there exist two distinct regimes of anisotropic resistivity corresponding the trigonal warping and connected Fermi curve at intermediate and high energies respectively.     

Resonance Raman scattering in graphene: Probing phonons and electrons

In this work, by using different laser excitation energies, we obtain important electronic and vibrational properties of mono- and bi-layer graphene. For monolayer graphene, we determine the phonon dispersion near the Dirac point for the in-plane transverse optical (iTO) mode. This result is compared with recent calculations that take into account electron–electron correlations for the phonon dispersion around the K point. For bilayer graphene we extract the Slonczewski–Weiss–McClure band parameters and compare them with recent infrared measurements. We also analyze the second-order feature in the Raman spectrum for trilayer graphene.     

Quasi-particle spectrum and density of electronic states in AA- and AB-stacked bilayer graphene

The present work deals with the analysis of the quasi-particle spectrum and the density of states of monolayer and bilayer (AB- and AA-stacked) graphene. The tight binding Hamiltonian containing nearest-neighbor and next-nearest neighbor hopping and onsite Coulomb interaction within two triangular sub-lattice approach for monolayer graphene, along-with the interlayer coupling parameter for bilayer graphene has been employed. The expressions of quasi-particle energies and the density of states (DOS) are obtained within mean-field Green’s function equations of motion approach. It is found that next-nearest-neighbour intralayer hopping introduce asymmetry in the electronic states above and below the zero point energy in monolayer and bilayer (AA- and AB-stacked) graphene. The behavior of electronic states in monolayer and bilayer graphene is different and highly influenced by interlayer coupling and Coulomb interaction. It has been pointed out that the interlayer coupling splits the quasi-particle peak in density of states while the Coulomb interaction suppresses the bilayer splitting and generates a gap at Fermi level in both AA- and AB-stacked bilayer graphene. The theoretically obtained quasi-particle energies and density of states in monolayer and bilayer (AA- and AB-stacked) graphene has been viewed in terms of recent ARPES and STM data on these systems.     

电磁偏置各向异性石墨烯界面的传播矩阵

基于电磁场边界条件和相位匹配,推导出电、磁偏置下呈各向异性的石墨烯导电界面的传播矩阵,并进一步给出各向异性石墨烯界面的反透射系数解析解;该传播矩阵耦合了基本的横电波和横磁波极化,并包括偏置电、磁场的影响.将跨石墨烯界面传播矩阵嵌入各向同性分层介质传播矩阵,获得的新传播矩阵可用于解析分析平面电磁波以任意角度入射含各向异性石墨烯界面层状介质时的传播和反透射特性,并且为分层介质与各向异性导电界面复合结构的相关分析和设计提供了一种非常简单的工具.     

Anisotropic optical conductivity and electron–hole asymmetry in doped monolayer graphene in the presence of the Rashba coupling

In this study, the optical conductivity of substitutionary doped graphene is investigated in the presence of the Rashba spin orbit coupling (RSOC). Calculations have been performed within the coherent potential approximation (CPA) beyond the Dirac cone approximation. Results of the current study demonstrate that the optical conductivity is increased by increasing the RSOC strength. Meanwhile it was observed that the anisotropy of the band energy results in a considerable anisotropic optical conductivity (AOC) in monolayer graphene. The sign and magnitude of this anisotropic conductivity was shown to be controlled by the external field frequency. It was also shown that the Rashba interaction results in electron–hole asymmetry in monolayer graphene.     

Strain-induced pseudo-magnetic fields and charging effects on CVD-grown graphene

Atomically resolved imaging and spectroscopic characteristics of graphene grown by chemical vapor deposition (CVD) on copper are investigated by means of scanning tunneling microscopy and spectroscopy (STM/STS). For CVD-grown graphene remaining on the copper substrate, the monolayer carbon structures exhibit ripples and appear strongly strained, with different regions exhibiting different lattice structures and electronic density of states (DOS). In particular, ridges appear along the boundaries of different lattice structures, which exhibit excess charging effects. Additionally, the large and non-uniform strain induces pseudo-magnetic field up to ~ 50 T, as manifested by the DOS peaks at quantized energies that correspond to pseudo-magnetic field-induced integer and fractional Landau levels. In contrast, for graphene transferred from copper to SiO₂ substrates after the CVD growth, the average strain on the whole diminishes, so do the corresponding charging effects and pseudo-magnetic fields except for sample areas near topological defects. These findings suggest feasible nano-scale “strain engineering” of the electronic states of graphene by proper design of the substrates and growth conditions.     

The mechanical flexibility,electronic structure and carrier mobility of monolayer GeP: A first principles study

Inspired by successful exfoliation in experiment, we explore mechanical, electronic and transport properties of GeP monolayer using first-principles calculations. It is found that the cleavage energy of GeP monolayer is ∼0.39 J/m², verifying it can be feasibly extracted from its bulk form. The calculated stress-strain relation reveals that monolayer GeP can withstand a tensile stress and strain up to 14.88 GPa and 28%, respectively. The band structure calculations indicate the monolayer GeP possesses an indirect band gap ∼2.28 eV, which can be reduced to 0.43 eV and experiences an indirect-direct transition when axial strain is applied. Besides, the effective masses can be dramatically tuned by strain. The predicted carrier mobilities of GeP monolayer are directionally anisotropic and the electron mobility in x direction exhibits high carrier mobility up to 1242.09 cm² V⁻¹ S⁻¹. Therefore, GeP monolayer has great potential for applications in high performance flexible field-effect transistors and optoelectronic devices.     

Strain effects on optical polarisation properties in （11^-22） plane GaN films

We present the theoretical results of the electronic band structure of wurtzite GaN films under biaxial strains in the （11^-22）-plane. The calculations are performed by the k.p perturbation theory approach through using the effectivemass Hamiltonian for an arbitrary direction. The results show that the transition energies decrease with the biaxial strains changing from -0.5% to 0.5%. For films of （11^-22）-plane, the strains are expected to be anisotropic in the growth plane. Such anisotropic strains give rise to valence band mixing which results in dramatic change in optical polarisation property. The strain can also result in optical polarisation switching phenomena. Finally, we discuss the applications of these properties to the （1132） plane GaN-based light-emitting diode and lase diode.     

Anisotropic Intervalley Plasmon Excitations in Graphene

We investigate theoretically the intervalley plasmon excitations(IPEs) in graphene monolayer within the random-phase approximation. We derive an analytical expression of the real part of the dielectric function. We find a lowenergy plasmon mode with a linear anisotropic dispersion which depends on the Fermi energy and the dielectric constant of substrate. The IPEs show strongly anisotropic behavior, which becomes significant around the zigzag crystallographic direction. More interestingly, the group velocity of IPE varies from negative to positive, and vanishes at special energy.     

Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface

The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N×N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.     

Optical Two-Photon Surface Nonlinear Waves

A theory of the optical surface two-photon small-amplitude breather in a multilayer system of the isotropic and anisotropic left-hand metamaterials, when there are a graphene monolayer (graphene-like twodimensional material) and a transition layer with impurity optical atoms (semiconductor quantum dots), is constructed. It is shown that the system of constitutive equations for two-photon transitions and wave equation for a surface plasmon–polariton TM mode are reduced to the nonlinear Schrödinger equation with damping. Explicit analytical expressions for a surface two-photon small-amplitude self-induced transparency breather (0π-pulse) are obtained. It is shown that the optical conductivity of graphene leads to the exponential damping of intensity of a surface two-photon nonlinear wave during the propagation. One- and two-photon small-amplitude breathers in graphene are compared, and it is shown that differences between their parameters are substantial.     

Theory of the evolution of 2D band in the Raman spectra of monolayer and bilayer graphene with laser excitation energy

A double‐resonance process gives rise to the 2D band in the Raman spectra of monolayer and bilayer graphene. Based on the electronic and vibrational dispersion energies of graphene, the wavenumbers of the 2D band were calculated under different laser excitation energies (from 1.0 to 4.4 eV). Calculated results are in good agreement with experimental data and reproduce the experimental dispersion slope of the 2D band very well. The calculated wavenumbers of the 2D band do not show a linear dependence on the laser excitation energies. Moreover, it is explained that the lowest wavenumber peak of the 2D band of the bilayer graphene, which is composed of four components, has the largest slope with laser excitation energy. Copyright © 2009 John Wiley & Sons, Ltd.     

Si面4H-SiC衬底上外延石墨烯近平衡态制备

SiC热解法是制备大面积、高质量石墨烯的理想选择之一.外延石墨烯的晶体质量仍是制约其应用的关键因素之一.本文通过SiC热解法在4H-SiC(0001)衬底上制备单层外延石墨烯.通过引入氩气惰性气氛和硅蒸气,使SiC衬底表面的Si原子升华与返回概率接近平衡,外延石墨烯生长速率大大减慢,单层石墨烯的生长时间从15 min延长至75 min.测试分析表明,生长速率减慢,外延石墨烯中缺陷减少,晶体质量提高,使得外延石墨烯的电性能都得到改善,单层外延石墨烯的最高载流子迁移率达到1200 cm2/V·s,方阻604?/.以上结果表明,控制生长气氛,减慢生长速率是实现高质量外延石墨烯的可行途径之一.     

N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

ABSTRACT

This work reports the physisorption of carbon monoxide (CO) on the surface of N-doped graphene. To study the adsorption of CO on N-doped graphene, some quantum chemical calculations were used through density functional theory. Based on our results, it can be found that the CO molecule could be adsorbed on the surface of N-doped graphene physically with the adsorption energies (E_ads) of ?2.9 and ?0.8 kcal mol^?1 (depends on the kind of configuration) while positive adsorption energies were calculated upon adsorption of CO on pristine graphene. We used the charge analysis for calculation of the net transferred charge of adsorbed CO on pristine and N-doped graphene sheets to evaluate the sensing ability of surface. The global indices of reactivity were calculated from the differences of the lowest unoccupied molecular orbital and highest occupied molecular orbital energies. Graphs for density of states point to some orbital hybridisation between CO molecule and N-doped graphene. Consequently, the N-doped graphene transforms the existence of CO molecules into electrical signal, and it may be potentially used as a sensor for CO.     

Magnetoresistance effect in vertical NiFe/graphene/NiFe junctions

For convenient and efficient verification of the magnetoresistance effect in graphene spintronic devices, vertical magnetic junctions with monolayer graphene sandwiched between two NiFe electrodes are fabricated by a relatively simple way of transferring CVD graphene onto the bottom ferromagnetic stripes. The anisotropic magnetoresistance contribution is excluded by the experimental result of magnetoresistance (MR) ratio dependence on the magnetic field direction. The spin-dependent transport measurement reveals two distinct resistance states switching under an in-plane sweeping magnetic field. A magnetoresistance ratio of about 0.17 % is obtained at room temperature and it shows a typical monotonic downward trend with the bias current increasing. This bias dependence of MR further verifies that the spin transport signal in our device is not from the anisotropic magnetoresistance. Meanwhile, the I—V curve is found to manifest a linear behavior, which demonstrates the Ohmic contacts at the interface and the metallic transport characteristic of vertical graphene junction.     

A molecular dynamics study of the mechanical properties of h-BCN monolayer using a modified Tersoff interatomic potential

Using molecular dynamics (MD) simulations, we investigate the mechanical properties of hexagonal BCN monolayer, a newly synthesized two-dimensional material with an atom ratio of B/C/N = 1:1:1. The Tersoff potential is modified to get good agreement between predicted and measured fracture strengths of graphene. With this modified Tersoff potential, we perform extensive MD simulations to study the effect of temperature, strain rate and vacancy defect on the mechanical properties of h-BCN. It is found that h-BCN is a strong material with fracture strength of 81.4–93.5 GPa, albeit ∼35% lower than that of graphene. Similar to graphene, temperature has strong effect on the mechanical properties of h-BCN. As the temperature increases from 10 K to 1300 K, the fracture strength and strain of h-BCN drops by 55% and 62%, respectively. The strain rate is found to have a moderate effect. When the strain rate increases from 0.00002 to 0.0125 ps⁻¹, the fracture strength and strain of h-BCN increases 6.1% and 12%, respectively. As for the atomic defect, a very small concentration (0.028%) of vacancy in h-BCN is able to cause a 28% reduction in fracture strength and a 35.5% reduction in fracture strain. These findings have significance for its future applications in nanodevices.     

Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding

Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and-V elemental monolayers, whether the combination of group-IV and-V elements could have stable nanosheet structures with optimistic properties has attracted great research interest. In this work, we performed first-principles simulations to investigate the elastic, vibrational and electronic properties of the carbon nitride (CN) nanosheet in the puckered honeycomb structure with covalent interlayer bonding. It has been demonstrated that the structural stability of CN nanosheet is essentially maintained by the strong interlayer σ bonding between adjacent carbon atoms in the opposite atomic layers. A negative Poisson’s ratio in the out-of-plane direction under biaxial deformation, and the extreme in-plane stiffness of CN nanosheet, only slightly inferior to the monolayer graphene, are revealed. Moreover, the highly anisotropic mechanical and electronic response of CN nanosheet to tensile strain have been explored.     

Universal optical conductance of graphite

We find experimentally that the optical sheet conductance of graphite per graphene layer is very close to (pi/2)e2/h, which is the theoretically expected value of dynamical conductance of isolated monolayer graphene. Our calculations within the Slonczewski-Weiss-McClure model explain well why the interplane hopping leaves the conductance of graphene sheets in graphite almost unchanged for photon energies between 0.1 and 0.6 eV, even though it significantly affects the band structure on the same energy scale. The f-sum rule analysis shows that the large increase of the Drude spectral weight as a function of temperature is at the expense of the removed low-energy optical spectral weight of transitions between hole and electron bands.     

单层与双层石墨烯的光学吸收性质研究

采用紧束缚模型分别描述单层、双层石墨烯的能带结构, 利用光子-电子相互作用的二阶微扰理论分别计算单光子和双光子吸收系数.计算结果表明: 单层石墨烯单光子吸收系数为常数, 约为6.8×10⁷ m^-1, 即单层石墨烯对入射光的吸收率约为2.3%; 双层石墨烯的单光子吸收比单层石墨烯的单光子吸收强, 且随入射光波长呈分段性变化.单层石墨烯的双光子吸收系数与波长λ⁴成正比; 双层石墨烯双光子吸收系数在红外波段(～ 3100 nm处)有一个很强的共振吸收峰. 研究结果可为石墨烯材料在光电子器件的研究和制作方面提供指导. 关键词： 石墨烯 光学吸收 紧束缚模型     

Ballistic Transport through a Strained Region on Monolayer Phosphorene

We investigate quantum transport of carriers through a strained region on monolayer phosphorene theoretically.The electron tunneling is forbidden when the incident angle exceeds a critical value. The critical angles for electrons tunneling through a strain region for different strengths and directions of the strains are different.Owing to the anisotropic effective masses, the conductance shows a strong anisotropic behavior. By tuning the Fermi energy and strain, the channels can be transited from opaque to transparent, which provides us with an efficient way to control the transport of monolayer phosphorene-based microstructures.