三角形石墨烯纳米片电子和磁学性质的尺寸效应

基于密度泛函理论, 本文研究了氢钝化锯齿形边缘三角形石墨烯纳米片的电子结构和磁学性质, 这种石墨烯纳米结构的基态表现出强烈的磁性边缘态和量子尺寸效应。 我们应用多种交换关联泛函, 对体系的自旋密度和电子结构进行了第一性原理计算和理论分析, 结果表明三角形石墨烯纳米片的总磁矩和自旋随尺寸线性变化,平均磁矩随着尺寸变大而增加, 并逐渐趋于一个定值。 与此同时, 体系的能隙随着尺寸增加而减小, 其中自旋不变能隙的调控对光学响应和光子激发有着重要意义。 计算得到的单电子能谱表明, 费米能级的简并度与体系尺寸成正比。 应用多种交换关联泛函的计算结果表明, 三角形石墨烯纳米片具有可调控的自旋和能隙, 为其在纳米级光电器件和磁性半导体的应用方面提供了理论依据.     

Near-field infrared response of graphene on copper substrate

The electronic properties of graphene are very sensitive to its dielectric environment. The coupling to a metal substrate can give rise to many novel quantum effects in graphene, such as band renormalization and plasmons with unusual properties, which are of high technological interest. Infrared nanoimaging are very suitable for exploring these effects considering their energy and length scales. Here, we report near-field infrared nanoimaging studies of graphene on copper synthesized by chemical vapor deposition. Remarkably, our measurements reveal three different types of near-field optical responses of graphene, which are very distinct from the near-field edge fringes observed in the substrate. These results can be understood from the modification of optical conductivity of graphene due to its coupling with the substrate. Our work provides a framework for identifying the near-field response of graphene in graphene/metal systems and paves the way for studying their novel physics and potential applications.     

Transport properties of graphene functionalized with molecular switches

We provide a theory of the electronic transport properties of a graphene layer functionalized with molecular switches. Our considerations are motivated by the spiropyran-merocyanine system which is non-polar in its ring-closed spiropyran form and zwitterionic in its ring-open merocyanine form. The reversible switching between these two isomers affects the carriers in graphene through the associated change in the molecular dipole moment, turning the graphene layer into a sensor of the molecular switching state. We present results for both the quasiclassical (Boltzmann) and the quantum coherent regimes of transport. Quite generally, we find a linear sensitivity of the conductance on the molecular dipole moment whenever quantum interference effects play an essential role which contrasts with a quadratic (and typically weaker) dependence when quantum interference is absent.     

Electronic properties and quantum transport in Graphene-based nanostructures

Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties of graphene and are thus promising candidates for a wide range of nanoscience and nanotechnology applications. In this paper, the electronic and quantum transport properties of these carbon nanomaterials are reviewed. Although these systems share the similar graphene electronic structure, confinement effects are playing a crucial role. Indeed, the lateral confinement of charge carriers could create an energy gap near the charge neutrality point, depending on the width of the ribbon, the nanotube diameter, the stacking of the carbon layers regarding the different crystallographic orientations involved. After reviewing the transport properties of defect-free systems, doping and topological defects (including edge disorder) are also proposed as tools to taylor the quantum conductance in these materials. Their unusual electronic and transport properties promote these carbon nanomaterials as promising candidates for new building blocks in a future carbon-based nanoelectronics, thus opening alternatives to present silicon-based electronics devices.     

石墨烯纳米网电导特性的能带机理：第一原理计算

通过第一原理电子结构计算来研究有序多孔纳米网的电导特性变化的能带机理.能带结构分析结果表明:石墨烯纳米网超晶格(3m,3n)(m和n为整数)的电子本征态在布里渊区中心点发生四重简并;碳空位孔洞规则排列形成的石墨烯纳米网具有由简并态分裂形成的宽度可调带隙,无论石墨烯的两个子晶格是否对等.在具有磁性网孔阵列的石墨烯纳米网中,反铁磁耦合使对称子晶格的反演对称性增加了一项量子限制条件,导致能带结构在K点的二重简并态分裂成带隙.通过控制网孔密度能够有效调节石墨烯纳米网的带隙宽度,为实现新一代石墨烯纳米电子器件提供了理论依据.     

Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study

First-principles calculations were performed to investigate the structural, electronic, magnetic and optical properties of nitrogen (N) and magnesium (Mg) atom co-doped graphene systems. We observed that, N and Mg atom co-doping in graphene, introduces half-metallic properties in the electronic structure of graphene, introduces ferromagnetism behavior along with new trends in optical properties of graphene. Doping site and concentration of N and Mg atoms in graphene was changed and resulting effects of these changes on aforementioned properties were investigated. Through density of states plots we observed that, Mg atom sp orbitals mainly induced magnetic moments in graphene. It was revealed that, N/Mg atoms substitution in graphene introduces a red shift in absorption spectrum towards visible range and a finite absorption coefficient quantity value in 0 to 3 eV and 7 to 11 eV energy intervals is also produced, that is unavailable for absorption spectrum of intrinsic graphene. Moreover, N/Mg atoms co-doping produces increment in the reflectivity parameter of graphene in low lying energy region, while producing diminishing behavior in the higher energy range. These results offer a possibility to tune electronic, magnetic and optical characteristics of graphene sufficiently for utilization in graphene based spintronic and optoelectronic devices.     

Electronic structure and trajectory control of Dirac fermions in graphene ribbons under the competition between electric and magnetic fields

We investigate the electronic structure of graphene ribbons under the competition between lateral electric and normal magnetic fields. The squeezing of quantum level spacings caused by either field is studied. Based on the knowledge of the dispersion under both fields, we analyze the electronic trajectories near the junctions of different electric and magnetic fields configurations. The junctions can split and join electron beams, and the conductance is quite robust against disorder near the junction interfaces. These junction devices can be used as bricks for building more complicated interference devices.     

Modulation of magnetic and electrical properties of bilayer graphene quantum dots using rotational stacking faults

Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively modulate the magnetism and the distribution of spin and energy levels in the electronic structures of the dots.In addition, by examining the spatial distribution of unpaired spins and Bader charge analysis, we found that the main source of magnetic moment originated from the edge atoms of the quantum dots.Our research results can potentially provide a new path for producing all-carbon nanodevices with different electrical and magnetic properties.     

Planar Dirac electrons in magnetic quantum dots

In this paper, we explore the size- and mass-dependent energy spectra and the electronic correlation of two- and three-electron graphene magnetic quantum dots. It is found that only the magnetic dots with large size can well confine the electrons. For large graphene magnetic dots with massless (ultra-relativity) electrons, the energy level structures of two Dirac electrons and even the ground state spin and angular momentum of three electrons are quite different from those of the usual semiconductor quantum dots. Also we reveal that such differences are not due to the magnetic confinement but originate from the character of the Coulomb interaction of two-component electronic wavefunctions in graphene. We reveal that the increase of the mass leads to both the crossover of the energy spectrum structures from the ultra-relativity to non-relativity ones and the increasing of the crystallization. The results are helpful for the understanding of the mass and size effects and may be useful in controlling the few-electron states in graphene-based nanodevices.     

Stanene: A Promising Material for New Electronic and Spintronic Applications

The attractive mechanical and electronic properties of freestanding graphene has led to the exploration of two‐dimensional (2D) materials which can be integrated with contemporary electronics. As a 2D analog of graphene, stanene has become a hopeful candidate for 2D films due to its excellent quantum effects, superconductivity, and thermoelectric properties. Focusing on the promising 2D elemental material stanene, the fundamental electronic properties and experimental preparation of this material are reviewed. The prospects of utilizing the ability to manipulate the electronic properties of stanene for nanoelectronic and optoelectronic applications are determined.     

Silicene on substrates:A theoretical perspective

Silicene, as the silicon analog of graphene, is successfully fabricated by epitaxially growing it on various substrates.Like free-standing graphene, free-standing silicene possesses a honeycomb structure and Dirac-cone-shaped energy band,resulting in many fascinating properties such as high carrier mobility, quantum spin Hall effect, quantum anomalous Hall effect, and quantum valley Hall effect. The existence of the honeycomb crystal structure and the Dirac cone of silicene is crucial for observation of its intrinsic properties. In this review, we systematically discuss the substrate effects on the atomic structure and electronic properties of silicene from a theoretical point of view, especially with emphasis on the changes of the Dirac cone.     

点缺陷扶手型石墨烯量子点的电子性质研究

基于有限差分方法, 数值求解了Dirac方程, 研究了垂直磁场下的点缺陷扶手型 石墨烯 量子点的能谱结构, 分析了尺寸大小对带隙的影响. 与无磁场时具有一定带隙 (带隙的大小与半径成反比) 的量子点相比, 在外加有限磁场下, 能谱中出现朗道能级, 最低朗道能级能量为零并与磁场强度无关, 并且朗道能级的简并度随着磁场的增加而增加. 进一步的计算表明, 最低朗道能级的简并度与磁场成线性关系, 与半径的平方成线性关系. 本文工作对基于石墨烯量子点的器件设计具有一定的指导意义.     

Graphene in high magnetic fields

Carbon-based nano-materials, such as graphene and carbon nanotubes, represent a fascinating research area aiming at exploring their remarkable physical and electronic properties. These materials not only constitute a playground for physicists, they are also very promising for practical applications and are envisioned as elementary bricks of the future of the nano-electronics. As for graphene, its potential already lies in the domain of opto-electronics where its unique electronic and optical properties can be fully exploited. Indeed, recent technological advances have demonstrated its effectiveness in the fabrication of solar cells and ultra-fast lasers, as well as touch-screens and sensitive photo-detectors. Although the photo-voltaic technology is now dominated by silicon-based devices, the use of graphene could very well provide higher efficiency. However, before the applied research to take place, one must first demonstrates the operativeness of carbon-based nano-materials, and this is where the fundamental research comes into play. In this context, the use of magnetic field has been proven extremely useful for addressing their fundamental properties as it provides an external and adjustable parameter which drastically modifies their electronic band structure. In order to induce some significant changes, very high magnetic fields are required and can be provided using both DC and pulsed technology, depending of the experimental constraints. In this article, we review some of the challenging experiments on single nano-objects performed in high magnetic and low temperature. We shall mainly focus on the high-field magneto-optical and magneto-transport experiments which provided comprehensive understanding of the peculiar Landau level quantization of the Dirac-type charge carriers in graphene and thin graphite.     

双空位掺杂氟化石墨烯的电子性质和磁性

基于密度泛函理论,计算了外来原子X(Al,P,Ga,As,Si)双空位替代掺杂氟化石墨烯的电子特性和磁性.通过对计算结果分析发现,与石墨烯的双空位掺杂类似,氟化石墨烯的双空位掺杂也是一种较为理想的掺杂方式.通过不同原子掺杂,氟化石墨烯的电子性质与磁性均发生很大变化:Al和Ga掺杂使氟化石墨烯由半导体变为金属,并且具有磁性;P和A8掺杂使氟化石墨烯变为自旋半导体;Si掺杂氟化石墨烯仍是半导体,只改变带隙且没有磁性.进一步讨论磁性产生机制获得了掺杂原子浓度与磁性的关系,并且发现不同掺杂情况的磁性是由不同原子的不同轨道电子引起的.双空位掺杂不仅丰富了氟化石墨烯的掺杂方式,其不同电磁特性也使此类掺杂结构在未来的电子器件中具有潜在应用.     

边界对石墨烯量子点非线性光学性质的影响

石墨烯作为一种新型非线性光学材料,在光子学领域具有重要的应用前景,引起研究人员的极大兴趣.本文运用量子化学计算方法研究了边界引入碳碳双键(C=C)和掺杂环硼氮烷(B₃N₃)环对石墨烯量子点非线性光学性质和紫外-可见吸收光谱的影响.研究发现,扶手椅边界上引入C=C双键后,六角形石墨烯量子点分子结构对称性降低,电荷分布对称性发生破缺,导致分子二阶非线性光学活性增强.石墨烯量子点在从扶手椅型边界向锯齿型边界过渡的过程中,随着边界C=C双键数目的增加,六角形石墨烯量子点和B3N3掺杂六角形石墨烯量子点的极化率和第二超极化率分别呈线性增加.此外,边界对石墨烯量子点的吸收光谱也有重要影响.无论是石墨烯量子点还是B₃N₃掺杂石墨烯量子点,扶手椅型边界上引入C=C双键导致最高占据分子轨道能级升高,最低未占分子轨道能级的降低,前线分子轨道能级差减小,因而最大吸收波长发生了红移.中心掺杂B₃N₃环后会增大石墨烯量子点的分子前线轨道能级差,导致B3N3掺杂后的石墨烯量子点紫外-可见吸收光谱发生蓝移.本文研究为边界修饰调控石墨烯量子点非线性光学响应提供了一定的理论指导.     

石墨烯纳米带的制备与电学特性调控

石墨烯由于其独特的晶体结构展现出了特殊的电学特性,其导带与价带相交于第一布里渊区的六个顶点处,形成带隙为零的半金属材料,具有优异的电子传输特性的同时也限制了其在电子学器件中的使用.因而科研人员尝试各种方法来打开其带隙并调控其能带特性,主要有利用缺陷、应力、掺杂、表面吸附、结构调控等手段.其中石墨烯纳米带由于量子边界效应和限制效应,存在带隙.本综述主要介绍了制备各类石墨烯纳米带的方法,并通过精确调控其细微结构,从而对其进行精确的能带调控,改变其电学特性,为其在电子学器件中的应用提供一些可行的方向.     

Transport properties in a line defect superlattice of graphene

It was recently reported that a kind of graphene line defect can be fabricated in a controllable experimental way. In the present work we theoretically investigate the band structure and the electronic transport properties of a graphene superlattice formed by embedding periodically line defects in the graphene lattice. Based on the calculated results, we suggest that such a superlattice can be used as a quantum wire array which can carry much larger current than a single graphene nanoribbon. A remarkable advantage of this superlattice over other quantum wires is that the electronic transport in it is insensitive to scattering effects except that the scattering potential range is smaller than the graphene lattice constant. Moreover, we find that the anisotropy of the Dirac cone presented in this superlattice has a nontrivial influence on the universal minimal conductivity and the sub-Poissonian shot noise of graphene.     

Electronic and magnetic properties of silicon adsorption on graphene

Graphene has proved to be extremely sensitive to its surrounding environment, such as the supporting substrate and guest adatoms. In this work, the structural stabilities, and electronic and magnetic properties of graphene with low-coverage adsorption of Si atoms and dimers are studied using a first-principles method. Our results show that graphene with Si adatoms is metallic and magnetic with a tiny structural change in the graphene, while graphene with Si addimers is semi-metallic and nonmagnetic with a visible deformation of the graphene. The spin-polarized density of states is calculated in order to identify the electronic origin of the magnetic and nonmagnetic states. The present results suggest that the electronic and magnetic behaviors of graphene can be tuned simply via Si adsorptions.