Theoretical calculation of excitonic binding energies and optical absorption spectra for Armchair graphene nanoribbons

In this paper the excitons of armchair graphene nanoribbons with layers of different width and thickness have been investigated. In this investigation, the band structure and energy gap of armchair graphene nanoribbons have been calculated using a tight-binding model including edge deformation effects (all edge atoms have been passivated with hydrogen atoms). Also, by calculating the conductance in armchair graphene nanoribbons (A-GNRs) optical absorption of armchair graphene nanoribbon in the single-electron approximation has been obtained. Finally, the binding energy of excitons in armchair graphene nanoribbons has been calculated using the Wannier model, Hartree-Fock approximation and the Bethe-Salpeter equation.     

Edge reconstruction limited electron transport of zigzag graphene nanoribbon

Recent experimental characterizations have clearly visualized edge reconstructions in graphene nanoribbon and stable defective configurations. We have performed first principles calculations to evaluate the effects of atomic edge arrangement on the electronic transport properties of zigzag graphene nanoribbons (ZGNR). It is found that different conductance behaviors and variation of resonant energies are influenced by atomic reconstruction among three defective edge configurations. It is predicted that the conductance in edge reconstructed ZGNR is not a monotonic function of the increasing concentration of defects in size, but the topology and the distribution of defects should be taken into account. Our findings suggest that the ability of tuning the electronic transport of ZGNR could be improved through edge reconstruction activated by energetic particle irradiation.     

Effect of disorder with long-range correlation on transport in graphene nanoribbon

Transport in disordered armchair graphene nanoribbons (AGR) with long-range correlation between quantum wire contacts is investigated by a transfer matrix combined with Landauer's formula. The metal-insulator transition is induced by disorder in neutral AGR. Therein, the conductance is one conductance quantum for the metallic phase and exponentially decays otherwise, when the length of AGR approaches infinity and far longer than its width. Similar to the case of long-range disorder, the conductance of neutral AGR first increases and then decreases while the conductance of doped AGR monotonically decreases, as the disorder strength increases. In the presence of strong disorder, the conductivity depends monotonically and non-monotonically on the aspect ratio for heavily doped and slightly doped AGR, respectively. For edge disordered graphene nanoribbon, the conductance increases with the disorder strength of long-range correlated disordered while no delocalization exists, since the edge disorder induces localization.     

掺杂三角形硼氮片的锯齿型石墨烯纳米带的磁电子学性质

利用基于密度泛函理论的第一性原理方法,研究了三角形BN片掺杂的锯齿型石墨烯纳米带(ZGNR)的磁电子学特性.研究表明:当处于无磁态时,不同位置掺杂的ZGNR都为金属;当处于铁磁态时,随着杂质位置由纳米带的一边移向另一边时,依次可以实现自旋金属-自旋半金属-自旋半导体的变化过程,且只要不在纳米带的边缘掺杂,掺杂的ZGNR就为自旋半金属;当处于反铁磁态时,在中间区域掺杂的ZGNR都为自旋金属,而在两边缘掺杂的ZGNR没有反铁磁态.掺杂ZGNR的结构稳定,在中间区域掺杂时反铁磁态是基态,而在边缘掺杂时铁磁态为基态.研究结果对于发展基于石墨烯的纳米电子器件具有重要意义.     

Andreev reflection in a patterned graphene nanoribbon superconducting heterojunction

In the study, an improved superconducting heterojunction is made up of a zigzag graphene nanoribbon, which is patterned by a triangle and supports localized edge mode. Since all the localized edge modes stem from a pattern operation, the structure features of the pattern exert an enormous function on the coherent quantum transport. Especially, the patterned modes can enhance the Andreev reflection largely both in the ferromagnetic nanoribbon edge and the antiferromagnetic nanoribbon edge. The spin resolved zero bias conductances, in sharp contrast to its counterpart in the infinite width superconducting heterojunction, exhibit the different dependence on the patterned ferromagnetic interaction.     

L型石墨纳米结的热输运

利用非平衡格林函数方法研究了由半无限长扶手椅型和锯齿型边界石墨纳米带连接而成的L型石墨纳米结的热输运性质.结果表明,L型石墨纳米结的热导依赖于L型石墨纳米结的夹角和石墨纳米带的宽度.在L型石墨纳米结的夹角从30°增加到90°再增加到150°过程中,其热导显著增大.夹角为90°的L型石墨纳米结的热导随着扶手椅型纳米带宽度增加时,在低温区热导随着宽度的增大而降低,在高温区热导随宽度的增大而升高.对于夹角为150°的L型石墨纳米结,其热导无论是在低温区还是在高温区都随着锯齿型纳米带宽度的增加而降低.利用声子透射谱对这些热输运现象进行了合理的解释.研究结果阐明了不同L型石墨纳米结中的热输运机理,为设计基于石墨纳米结的热输运器件提供了重要的物理模型和理论依据. 关键词： 石墨纳米结 热输运 热导     

氢化与非氢化石墨烯纳米条带的密度泛函研究

基于密度泛函理论的第一性原理计算方法,研究了宽度N=8的边缘氢化和非氢化条带的结构和电子性质. 研究表明,扶手形无氢化石墨纳米条带的边缘碳原子是以三重键相互结合,它在边缘的成键强度比氢化时要高,具有更强的化学活性,可作为纳米化学传感器的基础材料. 能带结构计算表明,无论是扶手形条带还是锯齿形条带,它们都是具有带隙的半导体,且无氢化条带的带隙要比氢化的条带带隙宽度大,氢化对于条带的电子性质具有显著修饰作用. 通过锯齿形石墨纳米条带顺磁性、铁磁性和反铁磁性的计算,发现反铁磁的状态最稳定,并且边缘磁性最强,这有利于条带在自旋电子器件中的应用. 关键词： 石墨纳米条带 成键机理 电子结构 自旋分布     

周期性纳米洞内边缘氧饱和石墨烯纳米带的电子特性

利用基于密度泛函理论的第一性原理方法,研究了内边缘氧饱和的周期性凿洞石墨烯纳米带（G NR）的电子特性. 研究结果表明：对于凿洞锯齿形石墨烯纳米带（ZGNRs）,在非磁性态时不仅始终为金属,且金属性明显增强;反铁磁态（AFM）时为半导体的ZGNR,凿洞后可能成为金属;但铁磁态（FM）为金属的ZGNR,凿洞后一般变为半导体或半金属. 而对于凿洞的扶手椅形石墨烯（AGNRs）,其带隙会明显增加. 深入分析发现：这是由于氧原子对石墨烯纳米带边的电子特性有重要的影响,以及颈次级纳米带（NSNR）及边缘次级纳米带（ESNR）的不同宽度及边缘形状（锯齿或扶手椅形）能呈现出不同的量子限域效应. 这些研究对于发展纳米电子器件有重要的意义. 关键词： 石墨烯纳米带 纳米洞 内边缘氧饱和 电子特性     

石墨烯纳米片电子结构和量子输运特性第一原理研究

用基于密度泛函理论的原子紧束缚方法计算研究单层石墨烯纳米圆片和纳米带的电子结构,并结合第一原理和非平衡函数法计算量子输运特性.通过电子能态和轨道密度分布研究纳米碳原子层的电子成键状态,结合电子透射谱、电导和电子势分布分析电子散射与输运机制.石墨烯纳米带和纳米圆片分别呈现金属和半导体的能带特征,片层边缘上电极化分别沿垂直和切向方向,电子电导出现较大的差异,来源于石墨烯纳米圆片边缘的突出碳原子环对电子的强散射.石墨烯纳米带的电子透射谱表现为近似台阶式变化并在费米能级处存在弹道电导峰,而石墨烯纳米圆片的电子能带和透射谱在费米能级处开口并且因量子限制作用呈现更加离散的多条高态密度窄能带和尖锐谱峰.     

Fano Resonance Effect in CO-Adsorbed Zigzag Graphene Nanoribbons

Quantum interference plays an important role in tuning the transport property of nano-devices. Using the non-equilibrium Green's Function method in combination with density functional theory, we investigate the influence to the transport property of a CO molecule adsorbed on one edge of a zigzag graphene nanoribbon device. Our results show that the CO molecule-adsorbed zigzag graphene nanoribbon devices can exhibit the Fano resonance phenomenon. Moreover, the distance between CO molecules and zigzag graphene nanoribbons is closely related to the energy sites of the Fano resonance. Our theoretical analyses indicate that the Fano resonance would be attributed to the interaction between CO molecules and the edge of the zigzag graphene nanoribbon device, which results in the localization of electrons and significantly changes the transmission spectrum.     

Persistent currents in a graphene ring with armchair edges

A graphene nanoribbon with armchair edges is known to have no edge state. However, if the nanoribbon is in the quantum spin Hall state, then there must be helical edge states. By folding a graphene ribbon into a ring and threading it by a magnetic flux, we study the persistent charge and spin currents in the tight-binding limit. It is found that, for a broad ribbon, the edge spin current approaches a finite value independent of the radius of the ring. For a narrow ribbon, inter-edge coupling between the edge states could open the Dirac gap and reduce the overall persistent currents. Furthermore, by enhancing the Rashba coupling, we find that the persistent spin current gradually reduces to zero at a critical value beyond which the graphene is no longer a quantum spin Hall insulator.     

Thermal transport in four-terminal graphene nano-junctions

The thermal transport properties of four-terminal graphene nano-junctions (FGNJs) consisting of semi-infinite armchair-edged nanoribbon and zigzag-edged nanoribbon were calculated. The thermal transport in FGNJs is sensitive to their geometric shape. The thermal conductance of FGNJs depends on the width of semi-infinite graphene nanoribbons and center region. These thermal transport phenomena can be explained by analyzing the phonon transmission coefficient. Compared with previous thermal rectifiers, reverse modulation can be obtained by changing the width of the thermal terminal. The results provide significant physical models and theoretical validity in designing the thermal devices based on the graphene nano-junctions.     

Four-terminal impedance of a graphene nanoribbon based structure

The four-terminal impedance is studied in a typical graphene nanoribbon based structure. When two additional voltage probes are attached, the results show that at the Dirac point, both the real and imaginary parts of the impedance are negative. As the Fermi energy deviates from the Dirac point, the real part of impedance oscillates with its sign changing frequently, while the imaginary part becomes vanishingly small. The phase incoherent processes introduced by the voltage probes contribute to inelastic scattering and charge redistribution in the central device region. As a result, the measured conductance is substantially different from the two-terminal measurement of a perfect graphene nanoribbon, indicating the important role of voltage probes in realistic four-terminal measurement.     

Spin-polarized transport in graphene nanoribbon superlattices

By the Green’s function method,we investigate spin transport properties of a zigzag graphene nanoribbon superlattice(ZGNS) under a ferromagnetic insulator and edge effect.The exchange splitting induced by the ferromagnetic insulator eliminates the spin degeneracy,which leads to spin-polarized transport in structure.Spin-dependent minibands and minigaps are exhibited in the conductance profile near the Fermi energy.The location and width of the miniband are associated with the geometry of the ZGNS.In the optimal structure,the spin-up and spin-down minibands can be separated completely near the Fermi energy.Therefore,a wide,perfect spin polarization with clear stepwise pattern is observed,i.e.,the perfect spin-polarized transport can be tuned from spin up to spin down by varying the electron energy.     

Fano resonance in electronic transport induced by the magnetic confinement in a graphene nanoribbon

Based on the Floquet scattering theory, a model of graphene-based electronic device is presented, in which electrical transport is controlled by adjusting Dirac fermions energy near resonance conditions. The presence of an oscillating field leads to the Fano resonance in transport through a magnetic structure in an armchair graphene nanoribbon (AGNR). The Fano resonance originates from bound states of the magnetic confinement, according to subband indices in the AGNR. The ballistic conductance is markedly affected by the Fano resonance due to the quasi-one-dimensional nature of AGNRs. The results may help realizing graphene electronics with the resonant characteristics in the conductance.     

Quantum transport in double-gated graphene devices

Double-gated graphene devices provide an important platform for understanding electrical and optical properties of graphene. Here we present transport measurements of single layer, bilayer and trilayer graphene devices with suspended top gates. In zero magnetic fields, we observe formation of pnp junctions with tunable polarity and charge densities, as well as a tunable band gap in bilayer graphene and a tunable band overlap in trilayer graphene. In high magnetic fields, the devices’ conductance are quantized at integer and fractional values of conductance quantum, and the data are in good agreement with a model based on edge state equilibration at pn interfaces.     

Effect of single magnetic atom on spin-polarized transport of armchair graphene nanoribbons

Using a perturbative method, the influence of a single magnetic impurity on the spin-polarized current flowing through a metallic armchair graphene nanoribbon is investigated theoretically. It is shown that the nonlinear correction depends strongly on the relative spin orientations in the two spin-polarized reservoirs. Also, the effects of magnetic impurity position and width of nanoribbon on the nonlinear conductance are discussed.     

Intrinsic edge warping of graphene nanoribbon boost molecular directional motion: Toward the novel nanodevices

In this letter, nanodirectional motion due to intrinsic warping edge of graphene nanoribbon is demonstrated using theoretical analysis and molecular dynamics (MD) simulation. Simulation model is established and the underlying physical insights of intrinsic nanodirectional motion are investigated. It is found that nanodirectional motion of carbon fullerene is gradient-dependent. Directional motion with +z-warping graphene edge is energetically favorable over the ?z-warping configuration. As a result, a novel nanodirectional motion actuator inspired by intrinsic edge warping with Gaussian curvature can be designed. The obtained results in current research are fundamental and general, similar intrinsic properties and design paradigms can be applied to other 2D materials beyond graphene.     

Electronic transport properties of junctions between carbon nanotubes and graphene nanoribbons

Using the tight-binding model and Green’s function method, we studied the electronic transport of four kinds of nanotube-graphene junctions. The results show the transport properties depend on both types of the carbon nanotube and graphene nanoribbon, metal or semiconducting. Moreover, the defect at the nanotube-graphene interface did not affect the conductance of the whole system at the Fermi level. In the double junction of nanotube/nanoribbon/nanotube, quasibound states are found, which cause antiresonance and result in conductance dips.     

Ab initio study of the electronic and transport properties of waved graphene nanoribbons

We apply the nonequilibrium Green's function method based on density functional theory to investigate the electronic and transport properties of waved zigzag and armchair graphene nanoribbons. Our calculations show that out-of-plane mechanical deformations have a strong influence on the band structures and transport characteristics of graphene nanoribbons. The computed I-V curves demonstrate that the electrical conductance of graphene nanoribbons is significantly affected by deformations. The relationship between the conductance and the compression ratio is found to be sensitive to the type of the nanoribbon. The results of our study indicate the possibility of mechanical control of the electronic and transport properties of graphene nanoribbons.