First-principles study of plasmons in doped graphene nanostructures

The operating frequencies of surface plasmons in pristine graphene lie in the terahertz and infrared spectral range,which limits their utilization. Here, the high-frequency plasmons in doped graphene nanostructures are studied by the timedependent density functional theory. The doping atoms include boron, nitrogen, aluminum, silicon, phosphorus, and sulfur atoms. The influences of the position and concentration of nitrogen dopants on the collective stimulation are investigated,and the effects of different types of doping atoms on the plasmonic stimulation are discussed. For different positions of nitrogen dopants, it is found that a higher degree of symmetry destruction is correlated with weaker optical absorption. In contrast, a higher concentration of nitrogen dopants is not correlated with a stronger absorption. Regarding different doping atoms, atoms similar to carbon atom in size, such as boron atom and nitrogen atom, result in less spectral attenuation. In systems with other doping atoms, the absorption is significantly weakened compared with the absorption of the pristine graphene nanostructure. Plasmon energy resonance dots of doped graphene lie in the visible and ultraviolet spectral range.The doped graphene nanostructure presents a promising material for nanoscaled plasmonic devices with effective absorption in the visible and ultraviolet range.     

Energy transfer between excitons and plasmons in semiconductor-metal hybrid nanostructures

We summarized our recent optical studies on semiconductor nanoparticle (NP) based hybrid nanostructures: isolated CdSe NPs on Au substrates, close-packed CdSe NP monolayers on Au substrates, and close-packed monolayers of mixed CdSe/Au NPs. Luminescence properties of semiconductor-metal hybrid nanostructures were studied by space-resolved optical imaging spectroscopy and time-resolved luminescence spectroscopy. The luminescence spectra and dynamics of isolated and assembled NPs depend on the local environments. We discuss exciton-plasmon interactions in semiconductor-metal hybrid nanostructures.     

Quantum regime for dielectric Cherenkov radiation and graphene surface plasmons

In this article, we propose a quantum regime for Cherenkov free-electron laser (CFEL) and surface plasmon polaritons (SPPs) excited in dielectric and multilayer graphene waveguides, respectively. This quantum regime is realized when the momentum spread induced in the interaction is smaller than the photon recoil. The discrete momentum exchange characterizing this interaction yields a significantly narrow single emission line. To determine the condition of the quantum regime, we derive an expression for the gain in the Cherenkov effect using a quantum mechanical treatment. It is assumed that the effective spread in momentum is due to the finite interaction length L (or the propagation length in the case of SPPs). For both cases, CFEL and SPPs, the effects of electron beam and waveguide parameters on the possibility of the quantum regime are studied. We conclude that the quantum regime can be basically verified at low electron beam energy (<40 keV) and at emission wavelengths in the near infrared range (<5 μm) when L is in the order of millimeters. In the case of SPPs, we also show that the feasibility to realize quantum SPPs is enhanced by increasing the chemical potential and number of graphene layers.     

Similarities and differences for light-induced surface plasmons in one- and two-dimensional symmetrical metallic nanostructures

Two types of double-sided nanostructure, one possessing a slit aperture with parallel grooves and the other possessing a circular aperture with concentric grooves, were fabricated to examine the similarities and differences of their diffraction behavior in one-dimensional (1-D) and two-dimensional (2-D) nanostructures. Based on the projection-slice theory, we conjecture that the surface plasmons in these two different nano-scale grooves possess similar modes. A localized surface plasmon (LSP) was used to examine the transmission characteristics induced by the apertures. The transmission characteristics of the slitted nanostructure and the circular nanostructure aperture were then measured. We coupled the transmission spectra measured from these two apertures with a 1-D parallel groove transmission curve simulated by a 1-D rigorous coupled wave analysis. Measured spectra results show reasonable agreement with the simulated data. We propose that the apparent blueshift observed in the peak frequency of a 2-D nanostructure is due to the difference in the shape of the aperture and the spot transmission characteristics of 1-D and 2-D systems as induced by a LSP.     

Nonlocal screening of plasmons in graphene by semiconducting and metallic substrates: first-principles calculations

We investigate the role of substrates on the collective excitations of graphene by using a first-principles implementation of the density response function within the random-phase approximation. Specifically, we consider graphene adsorbed on SiC(0001) and Al(111) as representative examples of a semiconducting and metallic substrate. On SiC(0001), the long wavelength π plasmons are significantly damped although their energies remain almost unaltered. On Al(111), the long wavelength π plasmons are completely quenched due to the coupling to the metal surface plasmon. The strong damping of the plasmon excitations occurs despite the fact that the single-particle band structure of graphene is completely unaffected by the substrates illustrating the nonlocal nature of the effect.     

General properties of local plasmons in metal nanostructures

Under the quasistatic approximation, the characteristics of a local plasmon resonance of a metal nanostructure exhibit several general properties. The resonance frequency depends on the fraction of plasmon energy residing in the metal through the real dielectric function of the metal. For a given resonant frequency, the Q factor of the resonance is determined only by the complex dielectric function of the metal material, independent of the nanostructure form or the dielectric environment. A simple result describing the effect of optical gain on the Q factor is also obtained.     

Methane molecule over the defected and rippled graphene sheet

Adsorption of a methane molecule (CH₄) onto a defected and rippled graphene sheet is studied using ab initio and molecular mechanics calculations. The optimal adsorption position and orientation of this molecule on the graphene surface (motivated by the recent realization of graphene sensors to detect individual gas molecules) is determined and the adsorption energies are calculated. In light of the density of states, we used the SIESTA code. It is found that (i) classical force field yields adsorption energy comparable with experimental result and ab initio calculation; (ii) the periodic nature of the van der Waals potential energy stored between methane and perfect sheet is altered due to the insertion vacancies and sinusoidal ripples; (iii) the van der Waals potential energy is found to be sensitive to the presence of the vacancies and the ripples so that the added molecule avoids to be around vacant cites and on top of the peaks.     

Fracture analysis of monolayer graphene sheets with double vacancy defects via MD simulation

Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics (MD) is used to explore the influence of separation distance of double vacancy defects on the mechanical properties of single-layered graphene sheets (SLGSs). To this end, critical stress and strain of SLGSs containing double vacancy with different distances are determined and the results are compared with those of perfect SLGSs and graphene sheets with single vacancy defect. The results reveal that the ultimate strength of the SLGS with double vacancy tends to the one with a single vacancy when the separation distance becomes further. In this regard, the threshold distance beyond which double defects behave like a single one is examined. Finally, Young’s modulus of perfect, single and double vacancy defected graphene sheets with different separation distances is determined. It is concluded that this property is slightly affected by the separation distance.     

Nano-infrared imaging of localized plasmons in graphene nano-resonators

We conduct in-situ near-field imaging of propagating and localized plasmons(cavity and dipole modes) in graphene nano-resonator. Compared with propagating graphene plasmons, the localized modes show twofold near-field amplitude and high volume confining ability(~ 10~6). The cavity resonance and dipole mode of graphene plasmons can be effectively controlled through optical method. Furthermore, our numerical simulation shows quantitative agreement with experimental measurements. The results provide insights into the nature of localized graphene plasmons and demonstrate a new way to study the localization of polaritons in Van der Waals materials.     

Plasmonic hot electron tunneling photodetection in vertical Au–graphene hybrid nanostructures

Plasmon‐induced hot‐electron generation provides an efficient way to convert light into electric current. The investigation of the optoelectronic response in two‐dimensional materials and metallic hybrid nanostructure attracts increasing research interest. Here, we present a tunneling effect of plasmonic hot electrons that is generated from Au nanoparticles, which can vertically tunnel through graphene monolayers. A strong photocurrent induced by the hot electrons was measured in this graphene‐based vertical photodetector with its intensity maximum reached at the plasmon resonance wavelength. The tunneling effect of plasmonic hot electrons was investigated by gradually increasing the incident laser power and bias voltage between the top and bottom electrodes. The dynamic attenuation of plasmonic hot electrons in an excited state was further investigated with multilayered graphene sheets. These results show that our vertical hybrid structure can function as an effective design for the tunneling photodetector, and enable the realization of complex nanophotonic devices that are based on graphene and other 2D materials, such as optical transistors and plasmonic hot‐electron sensors.

     

Interaction of surface plasmons with interference modes in thin-film nanostructures

In Au/As₂S₃ metal-semiconductor surface composite structures, anomalous absorption of light beyond the fundamental absorption edge of the semiconductor is observed. This absorption is caused by the interaction of the near field of surface plasmons in metal nanoparticles with interference (virtual) modes of the Fabry-Perot cavity formed by the semiconductor film.     

Vibration analysis of defected and pristine triangular single-layer graphene nanosheets

This paper investigates the vibration behavior of pristine and defected triangular graphene sheets; which has recently attracted the attention of researchers and compare these two types in natural frequencies and sensitivity. Here, the molecular dynamics method has been employed to establish a virtual laboratory for this purpose. After measuring the different parameters obtained by the molecular dynamics approach, these data have been analyzed by using the frequency domain decomposition (FDD) method, and the dominant frequencies and mode shapes of the system have been extracted. By analyzing the vibration behaviors of pristine triangular graphene sheets in four cases (right angle of 45-90-45 configuration, right angle of 60-90-30 configuration, equilateral triangle and isosceles triangle), it has been demonstrated that the natural frequencies of these sheets are higher than the natural frequency of a square sheet, with the same number of atoms, by a minimum of 7.6% and maximum of 26.6%. Therefore, for increasing the resonance range of sensors based on 2D materials, non-rectangular structures, and especially the triangular structure, can be considered as viable candidates. Although the pristine and defective equilateral triangular sheets have the highest values of resonance, the sensitivity of defective (45,90,45) triangular sheet is more than other configurations and then, defective (45,90,45) sheet is the worst choice for sensor applications.     

Adiabatic transfer of surface plasmons in non-Hermitian graphene waveguides

We investigate the energy transfer of surface plasmon polaritons (SPPs) based on adiabatic passage in a non-Hermitian waveguide composed of three coupled graphene sheets. The SPPs can completely transfer between two outer waveguides via the adiabatic dark mode as the waveguides are lossless and the coupling length is long enough. However, the loss of graphene can lead to breakdown of adiabatic transfer schemes. By utilizing the coupled mode theory, we propose three approaches to cancel the nonadiabatic coupling by adding certain gain or loss in respect waveguides. Moreover, the coupling length of waveguide is remarkably decreased. The study may find interesting application in optical switches on a deep-subwavelength scale.     

石墨烯等离激元的光学性质及其应用前景

石墨烯等离激元由于其独特的电学可调性、本征低衰减以及局域光场高度增强等特性, 引起了广泛的关注并迅速成长为一门新的学科分支--石墨烯表面等离激元光子学. 本文介绍了石墨烯等离激元的一些基本性质, 包括色散关系、局域的等离激元和传导的等离激元以及石墨烯等离激元对其周边介电环境的敏感性等. 在此基础上, 进一步介绍了石墨烯等离激元在太赫兹到中红外频段的应用, 比如有源光调制器的一些功能器件和增强的红外光谱探测等.     

Controlled construction of nanostructures in graphene

We report on the laser-assisted fabrications of nanostructures in graphene membranes supported on polymer films. By using a laser beam to deposit heat locally, irradiated polymer instantaneously melts and vaporizes. During laser drilling of the polymer, the single-layer graphene membrane adheres to the polymer surface and consequently forms tens of nanometer deep wells. Due to the short time scale of laser irradiation, heat diffusion in the polymer is negligible, and the excitation energy is highly confined in the polymer. As a result, graphene nanowells of hundreds of nanometers in diameter can be pat- terned with high fidelity. With the increasing of nanowell density, we observe the spontaneous formation of nanowrinkles connecting pairs of nanowells in the graphene membranes. Importantly, Raman spectra confirm that no defects are intro- duced in graphene membranes by laser irradiation under our experimental conditions. Our results highlight the possibility to construct nanostructures and to design novel devices based on graphene.     

钠在空位石墨烯上吸附性能的研究

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和空位石墨烯吸附钠原子的电荷密度、吸附能、态密度和储存量.结果表明,在两种石墨烯中,钠原子的最佳吸附位置都为H位.空位石墨烯对钠原子的吸附能是-2. 46 eV,约为本征石墨烯对钠原子吸附能的3. 4倍;钠原子与空位石墨烯中的碳原子发生轨道杂化,而与本征石墨烯没发生轨道杂化现象.存在一个空位的石墨烯能够吸附5个钠原子,与本征石墨烯相比显著提高.因此,空位石墨烯有望成为一种潜在的储钠材料.     

Surface plasmons at the interface between graphene and Kerr-type nonlinear media

The properties of surface plasmons localized at the interface between graphene and Kerr-type nonlinear substrates are investigated analytically. Although the relative propagation distance remains the same, the dispersion of graphene plasmons may be affected much by the inevitable nonlinear effect of substrates. Specifically, the wavelength of graphene plasmons can be tuned by adjusting the nonlinear permittivity of substrates.     

Theory of vacancy formation energies in metallic alloys and in mixtures

A pair potential theory is developed for the vacancy formation energy in binary systems, in relation to liquid structure near melting. The theory makes the assumption that atomic relaxation round vacancies can be neglected: it is therefore appropriate to hot close-packed systems.While the theory is general, embracing metallic alloys and insulating mixtures like Ar-Kr, we have approximately evaluated the formula using the mean spherical approximation outside the cores, together with the Percus-Yevick theory for mixtures of hard spheres. These latter approximations are valid for Ar-Kr mixtures, but not for metallic alloys.