硅功能化石墨烯热导率的分子动力学模拟

采用Tersoff势函数与Lennard-Jones势函数,结合速度形式的Verlet算法和Fourier定律,对单层和两层硅功能化石墨烯沿长度方向的导热性能进行了正向非平衡态分子动力学模拟.通过模拟发现,硅原子的加入改变了石墨烯声子的模式、平均自由程和移动速度,使得单层硅功能化石墨烯模型的热导率随着硅原子数目的增加而急剧地减小.在300 K至1000 K温度变化范围内,单层硅功能化石墨烯的热导率呈下降趋势,具有明显的温度效应.对双层硅功能化石墨烯而言,少量的硅原子嵌入,起到了提高热导率的作用,但当硅原子数目达到一定数量后,材料的导热性能下降.     

Faraday rotations,ellipticity, and circular dichroism in magneto-optical spectrum of moiré superlattices

We study the magneto-optical conductivity of a number of van der Waals heterostructures, namely, twisted bilayer graphene, AB-AB and AB-BA stacked twisted double bilayer graphene and monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride. As the magnetic field increases, the absorption spectrum exhibits a self-similar recursive pattern reflecting the fractal nature of the energy spectrum. Whilst twisted bilayer graphene displays only weak circular dichroism, the other four structures display strong circular dichroism with monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride being particularly pronounced owing to strong inversion symmetry breaking properties of the hexagonal boron nitride layer. As the left and right circularly polarized light interact with these structures differently, plane-polarized incident light undergoes a Faraday rotation and gains an ellipticity when transmitted. The size of the respective angles is on the order of a degree.     

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.     

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     

Comparative Study of Monolayer and Bilayer Epitaxial Graphene Field-Effect Transistors on SiC Substrates

Monolayer and bilayer graphenes have generated tremendous excitement as the potentially useful electronic materials due to their unique features.We report on monolayer and bilayer epitaxial graphene field-effect transistors(GFETs)fabricated on SiC substrates.Compared with monolayer GFETs,the bilayer GFETs exhibit a significant improvement in dc characteristics,including increasing current density Ids,improved transconductance g_m,reduced sheet resistance R_(on),and current saturation.The improved electrical properties and tunable bandgap in the bilayer graphene lead to the excellent dc performance of the bilayer GFETs.Furthermore,the improved dc characteristics enhance a better rf performance for bilayer graphene devices,demonstrating that the quasifree-standing bilayer graphene on SiC substrates has a great application potential for the future graphene-based electronics.     

Anomalous increase in the thermopower in a graphene monolayer formed on a tunable graphene bilayer

The conductivity and thermopower of a graphene monolayer formed on a tunable graphene bilayer have been studied within a simple model. It has been shown that kinks of the conductivity and peaks of the thermopower of the graphene monolayer appear near the edges of the band gap of the tunable graphene bilayer.     

铜表面抗氧化性能与其覆盖石墨烯的层数依赖关系研究

We studied the oxidation resistance of graphene-coated Cu surface and its layer dependence by directly growing monolayer graphene with different multilayer structures coexisted, di-minishing the influence induced by residue and transfer technology. It is found that the Cu surface coated with the monolayer graphene demonstrate tremendous difference in oxidation pattern and oxidation rate, compared to that coated with the bilayer graphene, which is considered to be originated from the strain-induced linear oxidation channel in monolayer graphene and the intersection of easily-oxidized directions in each layer of bilayer graphene, respectively. We reveal that the defects on the graphene basal plane but not the boundaries are the main oxidation channel for Cu surface under graphene protection. Our finding indi-cates that compared to putting forth efforts to improve the quality of monolayer graphene by reducing defects, depositing multilayer graphene directly on metal is a simple and effective way to enhance the oxidation resistance of graphene-coated metals.     

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.     

A comparison of the transport properties of bilayer graphene,monolayer graphene,and two-dimensional electron gas

We studied and compared the transport properties of charge carriers in bilayer graphene, monolayer graphene, and the conventional semiconductors (the two-dimensional electron gas (2DEG)). It is elucidated that the normal incidence transmission in the bilayer graphene is identical to that in the 2DEG but totally different from that in the monolayer graphene. However, resonant peaks appear in the non-normal incidence transmission profile for a high barrier in the bilayer graphene, which do not occur in the 2DEG. Furthermore, there are tunneling and forbidden regions in the transmission spectrum for each material, and the division of the two regions has been given in the work. The tunneling region covers a wide range of the incident energy for the two graphene systems, but only exists under specific conditions for the 2DEG. The counterparts of the transmission in the conductance profile are also given for the three materials, which may be used as high-performance devices based on the bilayer graphene.     

Proximity Effect of Epitaxial Iron Phthalocyanine Molecules on High-Quality Graphene Devices

Depositing magnetic insulators on graphene has been a promising route to introduce magnetism via exchange proximity interaction in graphene for future spintronics applications.Molecule-based magnets may offer unique opportunities because of their synthesis versatility.Here,we investigate the magnetic proximity effect of epitaxial iron phthalocyanine(FePc) molecules on high-quality monolayer and bilayer graphene devices on hexagonal boron nitride substrates by probing the local and nonlocal transport.Although the FePc molecules introduce large hole doping effects combined with mobility degradation,the magnetic proximity gives rise to a canted antiferromagnetic state under a magnetic field in the monolayer graphene.On bilayer graphene and FePc heterostructure devices,the nonlocal transport reveals a pronounced Zeeman spin-Hall effect.Further analysis of the scattering mechanism in the bilayer shows a dominated long-range scattering.Our findings in graphene/organic magnetic insulator heterostructure provide a new insight for use of molecule-based magnets in two-dimensional spintronic devices.     

Raman analysis of bilayer graphene film prepared on commercial Cu(0.5 at% Ni) foil

This study reports the Raman analysis of bilayer graphene films prepared on commercial dilute Cu(0.5 at% Ni) foils using atmospheric pressure chemical vapor deposition. A bilayer graphene film obtained on Cu foil is known to have small areas of bilayer (islands) with a significant fraction of non‐Bernal stacking, while that obtained on Cu/Ni is known to grow over a large area with Bernal stacking. In the Raman optical microscope images, a wafer‐scale monolayer and large‐area bilayer graphene films were distinguished and confirmed with Raman spectra intensities ratios of 2D to G peaks. The large‐area part of bilayer graphene film obtained was assisted by Ni surface segregation because Ni has higher methane decomposition rate and carbon solubility compared with Cu. The Raman data suggest a Bernal stacking order in the prepared bilayer graphene film. A four‐point probe sheet resistance of graphene films confirmed a bilayer graphene film sheet resistance distinguished from that of monolayer graphene. A relatively higher Ni surface concentration in Cu(0.5 at% Ni) foil was confirmed with time‐of‐flight secondary ion mass spectrometry. The inhomogeneous distribution of Ni in a foil and the diverse crystallographic surface of a foil (confirmed with proton‐induced X‐ray emission and electron backscatter diffraction, respectively) could be a reason for incomplete wafer‐scale bilayer graphene film. The Ni surface segregation in dilute Cu(0.5 at% Ni) foil has a potential to impact on atmospheric pressure chemical vapor deposition growth of large‐area bilayer graphene film. Copyright © 2015 John Wiley & Sons, Ltd.     

Thermodynamics of electrons in the graphene bilayer

Some problems of the thermodynamics of electrons in a doped graphene bilayer are considered. Analytical expressions are derived for chemical potential and specific heat in the limiting cases of low and high temperatures. The Seebeck and Thomson coefficients are estimated. Landau levels are studied using a semi-classical approach. An expression for thermodynamic potential is obtained and the de Haas-van Alphen oscillations are studied. The oscillations of magnetic entropy and electron temperature in a magnetic field, i.e., the oscillating magnetocaloric effect, are investigated. For all parameters, the cases of graphene bilayer and monolayer are compared.     

Localized states at zigzag edges of bilayer graphene

We report the existence of zero-energy surface states localized at zigzag edges of bilayer graphene. Working within the tight-binding approximation we derive the analytic solution for the wave functions of these peculiar surface states. It is shown that zero-energy edge states in bilayer graphene can be divided into two families: (i) states living only on a single plane, equivalent to surface states in monolayer graphene and (ii) states with a finite amplitude over the two layers, with an enhanced penetration into the bulk. The bulk and surface (edge) electronic structure of bilayer graphene nanoribbons is also studied, both in the absence and in the presence of a bias voltage between planes.     

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.     

Calculation of electron spectra and some problems in the thermodynamics of graphene layers

The expressions for the energy spectra of monolayer, bilayer, and multilayer graphene, as well as epitaxial graphene, are derived using the quantum Green’s functions method. Analytic expressions are obtained for the densities of states of these systems. It is shown that a bandgap can appear the spectrum of an epitaxial graphene bilayer. A number of problems in the thermodynamics of electrons in free and epitaxial graphene layers are considered as applications. Analytic expressions are obtained for the chemical potential and heat capacity in the limiting cases of low and high temperatures. Quantum oscillations of heat capacity in graphene are analyzed taking into account the Coulomb interaction. The Berry phase of epitaxial graphene is investigated.     

旋转双层石墨烯的电子结构

本文将第一性原理和紧束缚方法结合起来, 研究了层间不同旋转角度对双层石墨烯的电子能带结构和态密度的影响. 分析发现, 旋转双层石墨烯具有线性的电子能量色散关系, 但其费米速度随着旋转角度的减小而降低. 进一步研究其电子能带结构发现, 不同旋转角度的双层石墨烯在M点可能会出现大小不同的的带隙, 而这些能隙会增强双层石墨烯的拉曼模强度, 并由拉曼光谱实验所证实. 通过对比双层石墨烯的晶体结构和电子态密度, 发现M点处带隙来自于晶体结构中的“类AB堆垛区”. 关键词： 旋转双层石墨烯 第一性原理 紧束缚 电子结构     

Band topology and the quantum spin Hall effect in bilayer graphene

We consider bilayer graphene in the presence of spin-orbit coupling, in order to assess its behavior as a topological insulator. The first Chern number n for the energy bands of single-layer graphene and that for the energy bands of bilayer graphene are computed and compared. It is shown that for a given valley and spin, n for a Bernal-stacked bilayer is doubled with respect to that for the monolayer. This implies that this form of bilayer graphene will have twice as many edge states as single-layer graphene, which we confirm with numerical calculations and analytically in the case of an armchair terminated surface. Bernal-stacked bilayer graphene is a weak topological insulator, whose surface spectrum is susceptible to gap opening under spin-mixing perturbations. We assess the stability of the associated topological bulk state of bilayer graphene under various perturbations. In contrast, we show that AA-stacked bilayer graphene is not a topological insulator unless the spin-orbit coupling is bigger than the interlayer hopping. Finally, we consider an intermediate situation in which only one of the two layers has spin-orbit coupling, and find that although individual valleys have non-trivial Chern numbers for the case of Bernal stacking, the spectrum as a whole is not gapped, so the system is not a topological insulator.     

Transport properties in monolayer–bilayer–monolayer graphene planar junctions

The transport study of graphene based junctions has become one of the focuses in graphene research. There are two stacking configurations for monolayer–bilayer–monolayer graphene planar junctions. One is the two monolayer graphene contacting the same side of the bilayer graphene, and the other is the two-monolayer graphene contacting the different layers of the bilayer graphene. In this paper, according to the Landauer–Büttiker formula, we study the transport properties of these two configurations. The influences of the local gate potential in each part, the bias potential in bilayer graphene,the disorder and external magnetic field on conductance are obtained. We find the conductances of the two configurations can be manipulated by all of these effects. Especially, one can distinguish the two stacking configurations by introducing the bias potential into the bilayer graphene. The strong disorder and the external magnetic field will make the two stacking configurations indistinguishable in the transport experiment.     

High-quality, large-area monolayer graphene for efficient bulk laser mode-locking near 1.25 μm

High-quality monolayer graphene as large as 1.2×1.2?cm² was synthesized by chemical vapor deposition and used as a transmitting saturable absorber for efficient passive mode-locking of a femtosecond bulk solid-state laser. The monolayer graphene mode-locked Cr:forsterite laser was tunable around 1.25?μm and delivered sub-100?fs pulses with output powers up to 230?mW. The nonlinear optical characteristics of the monolayer graphene saturable absorber and the mode-locked operation were then compared with the case of the bilayer graphene saturable absorber.