Transport properties of graphene/metal planar junction

The transport properties of graphene/metal (Cu(111), Al(111), Ag(111), and Au(111)) planar junction are investigated using the first-principles nonequilibrium Green's function method. The planar junction induce second transmission minimum (TM2) below the Fermi level due to the existence of the Dirac point of clamped graphene. Interestingly, no matter the graphene is p- or n-type doped by the metal substrate, the TM2 always locates below the Fermi level. We find that the position of the TM2 is not only determined by the doping effect of metal lead on the graphene, but also influenced by the electrostatic potential of the metal substrate and the work function difference between the clamped and suspended graphene.     

Rb吸附石墨烯纳米带电子性质和光学性质的研究

本文基于密度泛函理论的第一性原理方法了计算了Rb、O和H吸附石墨烯纳米带的差分电荷密度、能带结构、分波态密度和介电函数,调制了石墨烯纳米带的电子性质和光学性质,给出了不同杂质影响材料光学特性的规律.结果表明本征石墨烯纳米带为n型直接带隙半导体且带隙值为0.639 eV;Rb原子吸附石墨烯纳米带之后变为n型简并直接带隙半导体,带隙值为0.494eV;Rb和O吸附石墨烯纳米带变为p型简并直接带隙半导体,带隙值增加为0.996eV;增加H吸附石墨烯纳米带后,半导体类型变为n型直接带隙半导体,且带隙变为0.299eV,带隙值相对减小,更有利于半导体发光器件制备.吸附Rb、O和H原子后,石墨烯纳米带中电荷密度发生转移,导致C、Rb、O和H之间成键作用显著.吸附Rb之后,在费米能级附近由C-2p、Rb-5s贡献;增加O原子吸附之后,O-2p在费米能级附近贡献非常活跃,杂化效应使费米能级分裂出一条能带;再增加H原子吸附之后,Rb-4p贡献发生蓝移,O-2p在费米能级附近贡献非常强,费米能级分裂出两条能带.Rb、O和H的吸附后,明显调制了石墨烯纳米带的光学性质.     

Electronic structure of the Au-intercalated graphene/Ni(111) surface

We report the electronic structure of the Au-intercalated graphene/Ni(111) surface using angle-resolved photoemission spectroscopy and low energy electron diffraction. The graphene/Ni(111) shows no Dirac cone near the Fermi level and a relatively broad C 1s core level spectrum probably due to the broken sublattice symmetry in the graphene on the Ni(111) substrate. When Au atoms are intercalated between them, the characteristic Dirac cone is completely recovered near the Fermi level and the C 1s spectrum becomes sharper with the appearance of a 10?×?10 superstructure. The fully Au-intercalated graphene/Ni(111) surface shows a p-type character with a hole pocket of ～0.034?Å^?1 diameter at the Fermi level. When the surface is doped with Na and K, a clear energy gap of ～0.4?eV is visible irrespective of alkali metal.     

Y掺杂空位石墨烯对NO及CO气体表面吸附的第一性原理研究

摘　要：基于第一性原理的计算方法,建立了本征石墨烯、空位石墨烯及钇( Y)掺杂空位石墨烯模型,并计算了CO、NO在三类石墨烯表面的吸附过程. 从表面能、吸附结构、吸附能和态密度四个方面进行分析讨论,研究掺杂Y对CO、NO气体吸附性能的影响. 结果表明：CO、NO与本征石墨烯之间的吸附为弱的物理吸附,掺杂Y后增强了材料表面对CO、NO的吸附效果,最大吸附能分别为7.414eV、6.702eV,属于化学吸附;掺杂Y使空位石墨烯费米能级附近有了更多的活跃电子,其吸附NO后体系由半金属转变为金属特性,该特性能为开发更加优良的石墨烯气敏材料提供理论支持.     

Adsorption of thiophene on Al(1 1 1) and deposition of aluminum on condensed thiophene

The adsorption of thiophene on clean Al(1 1 1) at 90 and 130 K has been studied with X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) and work function measurements. Relatively weak chemisorption compared to adsorption on transition metals is indicated by minor changes in the valence spectrum in progressing from monolayer to multilayer thiophene, a modest work function change of −0.50 eV due to saturation dosing, and return of the work function and valence spectrum to that of clean Al(1 1 1) upon annealing at 210 K. The complementary experiment in which aluminum is thermally deposited on multilayer thiophene condensed on gold at 130 K has also been performed. XPS peak area analysis shows that metal doses less than 14×10¹⁵ atoms/cm² result in penetration through the physisorbed thiophene, but higher doses lead to the gradual build up of metal throughout the organic layer. Persistence of the thiophene UPS valence features for metal doses of 50×10¹⁵ atoms/cm² is consistent with penetration and aluminum island formation. For aluminum deposition on thiophene, charge transfer from aluminum is evidenced by metal-induced low binding energy components in the C 1s and S 2p spectra at 282.6 and 162.5 eV, respectively, and a shift in the Al 2p spectrum of 0.5 eV to higher binding energy compared to metallic aluminum. UPS also indicates progression of the frontier orbital toward the Fermi level as aluminum is deposited.     

基于石墨烯互补超表面的可调谐太赫兹吸波体

通过在石墨烯超表面设计周期性切条,实现了基于石墨烯互补超表面的可调谐太赫兹吸波体.通过改变外加电压来改变石墨烯的费米能级,吸波体实现频率可调谐特性.研究了石墨烯费米能级、结构尺寸对超材料吸波体吸收特性的影响,并利用多重反射理论研究了其物理机理并且证明了模拟方法的可行性.研究结果表明:当石墨烯费米能级取0.6 eV,基底厚度13μm,石墨烯上切条长宽分别为2.9μm,0.1μm时,吸波体在1.865 THz可以实现99.9%的完美吸收;石墨烯费米能级从0.4 eV增大到0.9 eV,吸波体共振频率从1.596 THz蓝移到2.168 THz,且伴随共振吸收率的改变,吸收率在0.6 eV时达到最大;通过改变费米能级实现的最大吸收率调制度达84.55%.     

Palladium atoms and its dimers adsorbed on graphene: First-principles study

In this work we have studied the stabilty, electronic and magnetic properties of Pd adatoms and dimers adsorbed on graphene system using first-principles calculations. The adsorption energies for Pd adatom and its dimer have been found to range from −0.986 to −1.135 eV and −0.165 to −1.101 eV, respectively, which signify stable configuration and future utilization of this system in catalysis. A shift but no separation of π and π^? bands at the Dirac point has been observed in case of Pd dimer adsorption in perpendicular configuration, which can be accounted for the breaking of symmetry of the graphene structure due to adsorption. 64-68% spin polarization P(E_F) and 1.944-1.990 μ_B magnetic moment have been observed for Pd dimers adsorbed on graphene in perpendicular configuration for different sites. The unequal values of partial density of states for 4d and 5s orbitals of Pd dimers at Fermi level have been found to be responsible for the generation of high spin polarization.     

Conductance of metallic nanoribbons with defects

The conductances of two typical metallic graphene nanoribbons with one and two defects are studied using the tight binding model with the surface Green’s function method. The weak scattering impurities, U ～ 1 eV, induce a dip in the conductance near the Fermi energy for the narrow zigzag graphene nanoribbons. As the impurity scattering strength increases, the conductance behavior at the Fermi energy becomes more complicated and depends on the impurity location, the AA and AB sites. The impurity effect then becomes weak and vanishes with the increase in the width of the zigzag graphene nanoribbons (150 nm). For the narrow armchair graphene nanoribbons, the conductance at the Fermi energy is suppressed by the impurities and becomes zero with the increase in impurity scattering strength, U > 100 eV, for two impurities at the AA sites, but becomes constant for the two impurities at the AB sites. As the width of the graphene nanoribbons increases, the impurity effect on the conductance at the Fermi energy depends sensitively on the vacancy location at the AA or AB sites.     

Surface properties of Si from photoelectric emission at room temperature and 80 °K

The position of the Fermi level with respect to the energy bands at a semiconductor surface as well as changes in the work function can be determined from the energy distributions of photoelectrically emitted electrons. Prior studies involved the photoelectric yield spectrum and required assumptions concerning the photoelectric threshold; the present method is free of such assumptions. Measurements at room temperature indicate that the Fermi level lies 0.23 eV and 0.41 eV above the top of the valence band for degenerate p and n-type materials, respectively. These results confirm those of Allen and Gobeli¹). Cooling to 80 °K increases the work function of p-type material by 0.025 eV while that of n-type Si remains unchanged; the results show that the electron and hole gases in the surface states are degenerate. The density of surface states lies between 7 × 10¹³ and 10¹⁵ eV⁻¹ cm⁻². On the cesiated surface, the Fermi level lies 0.16 eV below the conduction band at room temperature and coincides with its bottom at 80 °K.     

Influence of “ytterbium nanofilm–silicon Si(111)” interfaces on the valence of ytterbium

The work function of ytterbium films of nanometer thickness (from 1 to 16 monolayers) has been measured. The films have been prepared by sputtering of ytterbium in an ultrahigh vacuum on n- and p-type Si(111)7 × 7 silicon substrates with an electrical resistivity from 1 to 20 Ω cm. It has been shown that, in the films with a thickness of less than 8 monolayers, the work function depends nonmonotonically on the amount of ytterbium deposited on the surface (Friedel oscillations), whereas in the films with a thickness of more than 8 monolayers, the work function takes on a constant value (3.3 eV) that exceeds the work function for macroscopic samples (2.6 eV). This difference is associated with the fact that, during the formation of an Yb–Si interface, the large difference in the work functions of ytterbium and silicon (4.63 eV) leads to the transfer of a significant fraction of electrons from the metal to the semiconductor. This transfer of electrons from the film to silicon is accompanied by the lowering of the Yb 5d level below the Fermi level. As a result, the valence of the metal and, accordingly, the work function increase.     

Phonon-induced many-body renormalization of the electronic properties of graphene

We develop a theory for the electron-phonon interaction effects on the electronic properties of graphene. We analytically calculate the electron self-energy, spectral function, and the band velocity renormalization due to phonon-mediated electron-electron interaction, finding that phonon-mediated electron-electron coupling has a large effect on the graphene band structure renormalization. Our analytic theory successfully captures the essential features of the observed graphene electron spectra in the angle-resolved photoemission experiments, predicting a kink at approximately 200 meV below the Fermi level and a reduction of the band velocity by approximately 10-20% at the experimental doping level.     

基于石墨烯和二氧化钒的太赫兹宽带可调谐超材料吸收器

太赫兹超材料吸收器作为一种重要的太赫兹功能器件,被广泛应用于生物医学传感、电磁隐身、军用雷达等多个领域.但这种传统的超材料吸收器结构具有可调谐性差、功能单一、性能指标不足等缺点,已经无法满足复杂多变的电磁环境的要求,因此可调谐超材料吸收器逐渐成为了太赫兹功能器件领域的研究热点.为实现超材料吸收器吸收特性的调谐,通常从调...     

Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 , the two graphene layers in AA stacking can form strong chemical bonds.Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor(direct gap of 3.46 e V). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semifluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010]polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices.     

Photoemission study of oxygen chemisorption on tin

Photoemission measurements have been made at photon energies from 5–12 eV and at 21.2 eV on evaporated Sn films and the same films with varying room temperature exposure to oxygen. For hν ? 9 eV the quantum yield for Sn with exposures of as much as 4000 L oxygen (1 L = 1 Langmuir = 10^?6 Torr sec) differs only slightly from the clean metal. For hν ? 9 eV no change in yield is observed with oxygen exposure. The energy distribution of photoemitted electron (EDC's) from Sn with increasing exposure to oxygen above ? 20 L are characterized by the growth of two peaks which were not present in the EDC's for the clean metal, located 2.9 ± 0.1 eV and 4.8 ± 0.1 eV below the Fermi level. We associate this structure with the presence of SnO₂. No sharp resonance which could be associated with adsorbed oxygen was seen. Uniformly reduced emission from metallic Sn states and a Fermi level as sharp as for the clean metal is observed in the EDC's at all oxygen exposures. In addition, no change in work function with oxygen exposure was detected. The effects of oxygen saturate for exposures ? 4000 L. We suggest that under the conditions used in this experiment, the oxygen penetrates beneath the surface forming SnO₂ and leaving metallic Sn on the surface.     

苯并咪唑苝与金属Ag的界面电子结构研究

利用同步辐射光电子能谱实验技术考察了苯并咪唑苝(BZP)和Ag的界面形成过程与电子结构.单层覆盖度以下时，BZP分子与Ag有弱相互作用，在有机分子禁带中出现明显界面反应态，结合能位于0.9eV.单层铺满后，BZP分子呈现三维岛式生长，且与Ag的相互作用逐渐减弱，同时最高占据分子轨道由于终态效应逐渐向高结合能方向位移至体相结合能位置(2.3eV). Ag衬底上BZP分子的生长导致样品表面功函数减小，表明形成了表面偶极势(Δ=0.3eV)，且电子从有机分子向金属Ag偏移.最后，考察了BZP/Ag 关键词： 有机-金属界面 电子结构 光电子能谱 同步辐射     

On the charge transfer in the “single-sheet graphene-intercalated metal layer-SiC substrate” system

The proposed scheme for the consideration of charge transfer in the three-layer Gr/Me/SiC system (where Gr is a single-sheet graphene, Me is an intercalated metal layer, and SiC is a substrate) contains three stages. At the first stage, a metal monolayer adsorbed on silicon carbide is considered and the charge of adatoms in this monolayer is calculated. At the second stage, the shift of the Dirac point of free-standing single-layer graphene in an electrostatic field induced by charged adatoms of the monolayer is estimated. At the third stage, a weak interaction between Me/SiC and free-standing graphene is included, which allows electrons to tunnel but does not significantly distort the density of states of free-standing graphene. Estimations are performed for n- and p-type 6H-SiC(0001) substrates and Cu, Ag, and Au layers. The charge state of the graphene sheet and the shift of the Dirac point with respect to the Fermi level of the system are calculated. A comparison with the available experimental and theoretical results shows that the proposed scheme works quite satisfactorily.     

Effect of electrical contact on performance of WSe2 field effect transistors

Two-dimensional (2D) transition metal dichalcogenides (TMDCs) such as tungsten diselenide (WSe₂) have spead many interesting physical properties, which may become ideal candidates to develop new generation electronic and optoelectronic devices. In order to reveal essential features of 2D TMDCs, it is necessary to fabricate high-quality devices with reliable electrical contact. We systematically analyze the effect of graphene and metal contacts on performance of multi-layered WSe₂ field effect transistors (FETs). The temperature-dependent transport characteristics of both devices are tested. Only graphene-contacted WSe₂ FETs are observed with the metal-insulator transition phenomenon which mainly attributes to the ultra-clean contact interface and lowered contact barrier. Further characterization on contact barrier demonstrates that graphene contact enables lower contact barrier with WSe₂ than metal contact, since the Fermi level of graphene can be modulated by the gate bias to match the Fermi level of the channel material. We also analyze the carrier mobility of both devices under different temperatures, revealing that graphene contact can reduce the charge scattering of the device caused by ionized impurities and phonon vibrations in low and room temperature regions, respectively. This work is expected to provide reference for fabricating 2D material devices with decent performances.     

Engineering the work function of armchair graphene nanoribbons using strain and functional species: a first principles study

First principles density functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs), with a particular focus on the work function. The work function was found to increase with uniaxial tensile strain and decrease with compression. The variation of the work function under strain is primarily due to the shift of the Fermi energy with strain. In addition, the relationship between the work function variation and the core level shift with strain is discussed. Distinct trends of the core level shift under tensile and compressive strain were discovered. For AGNRs with the edge carbon atoms passivated by oxygen, the work function is higher than for nanoribbons with the edge passivated by hydrogen under a moderate strain. The difference between the work functions in these two edge passivations is enlarged (reduced) under a sufficient tensile (compressive) strain. This has been correlated to a direct-indirect bandgap transition for tensile strains of about 4% and to a structural transformation for large compressive strains at about - 12%. Furthermore, the effect of the surface species decoration, such as H, F, or OH with different covering density, was investigated. It was found that the work function varies with the type and coverage of surface functional species. Decoration with F and OH increases the work function while H decreases it. The surface functional species were decorated on either one side or both sides of AGNRs. The difference in the work functions between one-sided and two-sided decorations was found to be relatively small, which may suggest an introduced surface dipole plays a minor role.     

High temperature STM/STS investigations of resonant image states on Au(1 1 1)

Scanning tunneling microscopy (STM) and spectroscopy (STS) were used to study the electronic structure of Au(1 1 1) surface in the range of 2-5.5 eV above the Fermi level. In this paper, we concentrate firstly on the position of the upper band gap edge (BE) existing in [1 1 1] direction in Au(1 1 1) and secondly on the position of the resonant image potential surface state (RIS) located in the bulk states approximately 1.1 eV above BE. The experiment was carried out in UHV at two temperatures 294 K and 580 K. Our high temperature STS (HT-STS) results clearly show the presence of RIS and BE local maxima at both temperatures. What is more, a slight shift towards the Fermi level of BE and RIS was observed. Those shifts were the consequence of the change of [1 1 1] band gap and lowering gold work function due to the thermal extension of interatomic distances. Finally, estimation of the work function was given at 294 K and 580 K.     

Dual-channel tunable near-infrared absorption enhancement with graphene induced by coupled modes of topological interface states

The dual-channel nearly perfect absorption is realized by the coupled modes of topological interface states (TIS) in the near-infrared range. An all-dielectric layered heterostructure composed of photonic crystals (PhC)/graphene/PhC/graphene/PhC on GaAs substrate is proposed to excite the TIS at the interface of adjacent PhC with opposite topological properties. Based on finite element method (FEM) and transfer matrix method (TMM), the dual-channel absorption can be modulated by the periodic number of middle PhC, Fermi level of graphene, and angle of incident light (TE and TM polarizations). Especially, by fine-tuning the Fermi level of graphene around 0.4 eV, the absorption of both channels can be switched rapidly and synchronously. This design is hopefully integrated into silicon-based chips to control light.