氧钝化石墨纳米带电子和光学性质的第一性原理

采用第一性原理方法,研究了氧原子钝化的扶手椅型石墨纳米带的结构、电磁特性和光学性质. 氧原子钝化的石墨纳米带比氢原子钝化稳定,显示出金属性质. 自旋极化计算的能带和态密度研究表明,该纳米带反铁磁态比铁磁态稳定,表现为反铁磁半导体特征. 由于边沿钝化的氧原子的影响,该系统的介电函数有明显的红移,且第一个介电峰主要由最高价带贡献. 介电函数、折射系数、吸收系数及能量损失等的峰值与电子跃迁吸收有关.     

掺杂菱形BN片的石墨烯纳米带的电子特性

采用基于密度泛函理论的第一性原理方法,系统研究掺杂菱形BN片的石墨烯纳米带的电子特性.掺杂使扶手椅型石墨烯纳米带（AGNRs）的带隙增大,不同位置掺杂AGNRs的带隙大小略有差异.在无磁性态,无论是否掺杂,锯齿型石墨烯纳米带（ZGNRs）都为金属.在铁磁态,掺杂使ZGNRs由金属转变为半导体.而处于反铁磁态时,无论是否掺杂,ZGNRs都为半导体,掺杂使其带隙发生改变.掺杂的AGNRs和ZGNRs的结构稳定,掺杂ZGNRs的基态为反铁磁态.掺杂菱形BN片可以有效调控GNRs的电子特性.     

Optoelectronic Properties for Armchair-Edge Graphene Nanoribbons

We study theoretically the electronic and transport property for an armchair-edge graphene nanoribbon （GNR.） with 12 and 11 transversal atomic lines, respectively. The ONR. is irradiated under an external longitudinal polarized high-frequency electromagnetic field at low temperatures. Within the framework of linear response theory in the perturbative regime, we examine the joint density of states and the real conductance of the system. It is demonstrated that, by numerical examples, some new photon-assisted intersubband transitions over a certain range of field frequency exist with different selection rules from those of both zigzag-edge GNR. and single-walled carbon nanotube. This opto-electron property dependence of armchair-edge GNR. on field frequency may be used to detect the high-frequency electromagnetic irradiation.     

Effect of Chemical Doping on the Electronic Transport Properties of Tailoring Graphene Nanoribbons

The electronic transport properties of a molecular junction based on doping tailoring armchair-type graphene nanoribbons(AGNRs)with different widths are investigated by applying the non-equilibrium Green's function formalism combined with first-principles density functional theory.The calculated results show that the width and doping play significant roles in the electronic transport properties of the molecular junction.A higher current can be obtained for the molecular junctions with the tailoring AGNRs with W=11.Furthermore,the current of boron-doped tailoring AGNRs with widths W=7 is nearly four times larger than that of the undoped one,which can be potentially useful for the design of high performance electronic devices.     

Strain Effects on Electronic Properties of Boron Nitride Nanoribbons

We investigate the strain effects on the electronic properties of boron nitride nanoribbons （BNNFts） by using firstprinciples calculations. The results show that the energy gap of BNNRs with both armchair edges （A-BNNRs） and zigzag edges （Z-BNNFts） decreases as the strain increases. As strain increases, the energy gaps of Z-BNNRs decrease rapidly as the width increases and reduce significantly to small values, which makes Z-BNNRs change from wide-gap to narrow-gap semiconductors.     

S空位调节扶手型二硫化钼纳米带的电子性质

二硫化钼纳米带按边界结构特征可分为锯齿型和扶手型,在制备过程中,不可避免地会存在一定的缺陷,其中硫空位(VS)最为常见,它将改变纳米结构,进而影响其电子性质。本文采用密度泛函理论来研究S空位对扶手型二硫化钼纳米带性质的影响。计算结果表明：纯扶手型二硫化钼纳米带（AMoS2NRs）为非磁性半导体,但其物性受S空位的位置及浓度所调制。当S空位出现在纳米带内部时,其性质不变。但当S空位在纳米带边缘时,AMoS2NRs被调节成半金属;并随着S空位的浓度的增加,其物性从半金属转变为稀磁半导体。这一有趣的发现将使得低维MoS2纳米材料在自旋电子学上有更宽广的应用。     

Spin Caloritronic Transport of Tree-Saw Graphene Nanoribbons

Using density functional theory combined with non-equilibrium Green's function method, we investigate the spin caloritronic transport properties of tree-saw graphene nanoribbons. These systems have stable ferromagnetic ground states with a high Curie temperature that is far above room temperature and exhibit obvious spin-Seebeck effect. Moreover, thermal colossal magnetoresistance up to 1020% can be achieved by the external magnetic field modulation. The underlying mechanism is analyzed by spin-resolved transmission spectra, current spectra and band structures.     

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.     

Structure Dependence of Excitonic Effects in Chiral Graphene Nanoribbons

We explore the excitonic effects in chiral graphene nanoribbons(cGNRs), whose edges are composed alternatively of armchair-edged and zigzag-edged segments. For cGNRs dominated by armchair edges, their energy gaps and exciton energies decrease with increasing chirality angles, and they, as functions of widths, oscillate with the period of three, while the exciton binding energies do not have such distinct oscillation. On the other hand,for cGNRs dominated by zigzag edges, all the energy gaps, exciton energies, and exciton binding energies show oscillation properties with their widths, due to the interactions between the edge states localized at the opposite zigzag edges. In addition, the triplet excitons are energy degenerate when the electrons are spin-unpolarized,while the degeneracy split when the electrons are spin-polarized. All the studied cGNRs show strong excitonic effects with the exciton binding energies of hundreds of meV.     

边缘修饰的石墨烯纳米带电子特性的第一性原理研究

本文采用第一性原理计算方法,研究了zigzag型石墨烯纳米带在边缘采用不同基团（包括氢原子、羟基、酮基、氢和羟基共同饱和）进行修饰后电子特性的改变,计算了能带结构、态密度和电荷差分密度。结果分析表明,不同基团修饰的影响本质上可归结于不同的边缘杂化方式。边缘sp2杂化方式对GNRs体系内层原子的电子状态影响很小,没有改变zigzag-GNRs的金属性;而边缘sp3杂化的体系在能带结构中打开了一个带隙,此带隙随纳米带宽度的增加而逐渐减小。其中GNRs-H2 体系和GNRs-H2O体系发生了由金属性向半导体性的转变,而GNRs-O体系费米能级升高并且进入了导带,依然呈现金属性。利用这种边缘修饰非常易于调控GNRs的电子能带结构。     

边缘修饰的石墨烯纳米带电子特性的第一性原理研究

本文采用第一性原理计算方法,研究了zigzag型石墨烯纳米带在边缘采用不同基团（包括氢原子、羟基、酮基、氢和羟基共同饱和）进行修饰后电子特性的改变,计算了能带结构、态密度和电荷差分密度。结果分析表明,不同基团修饰的影响本质上可归结于不同的边缘杂化方式。边缘sp2杂化方式对GNRs体系内层原子的电子状态影响很小,没有改变zigzag-GNRs的金属性;而边缘sp3杂化的体系在能带结构中打开了一个带隙,此带隙随纳米带宽度的增加而逐渐减小。其中GNRs-H2 体系和GNRs-H2O体系发生了由金属性向半导体性的转变,而GNRs-O体系费米能级升高并且进入了导带,依然呈现金属性。利用这种边缘修饰非常易于调控GNRs的电子能带结构。     

Numerical Analysis of Alternating-Current Small-Signal Response in Graphene Nanoribbons

Alternating-current small-signal admittances of armchair graphene nanoribbons are investigated using the method of non-equilibrium Green＇s function. The calculated ac admittances show an oscillatory response between inductive and capacitive behaviors, which is a result of the finite length of the graphene nanoribbon. The effects of hydrogen-passivated edges on ac response are demonstrated. At low frequency, the edge effects transform the inductive behavior in a metallic graphene nanoribbon into a capacitive one. Finally, the effects of variations in the width and bandgap of a graphene nanoribbon on its dynamic response are investigated.     

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.     

Effects of a Uniform Magnetic Field on Twisted Graphene Nanoribbons

In the present work, the relativistic quantum motion of massless fermions in a helicoidal graphene nanoribbon under the influence of a uniform magnetic field is investigated. Considering a uniform magnetic field (B) aligned along the axis of helicoid, this problem is explored in the context of Dirac equation in a curved space-time. As this system does not support exact solutions due to considered background, the bound-state solutions and local density of states (LDOS) are obtained numerically by means of the Numerov method. The combined effects of width of the nanoribbon (D), length of ribbon (L), twist parameter (ω), and B on the equations of motion and LDOS are analyzed and discussed. It is verified that the presence of B produces a constant minimum value of local density of state on the axis of helicoid, which is possible only for values large enough of ω, in contrast to the case for $B=0$ already studied in the literature.     

Effect of Uniaxial Strain on Band Gap of Armchair-Edge Graphene Nanoribbons

Based on the tight-binding approximation, analytical solutions of the energy dispersion and band gap of armchair-edge graphene nanoribbons （AGNRs） under uniaxial strains are derived. Subsequent numerical results on band gap are found to be consistent with the analytical solutions. It is shown that the energy gap of AGNRs is sensitive to the uniaxial strains and is predicted to change with a V shape as a function of the applied uniaxial strain. It is interesting to find that the uniaxial strain could induce metal-semiconductor transition for the AGNRs with a width of n=3m＋2 （（3m ＋ 2）-AGNRs） and semiconductor-metal-semiconductor phase transition for the （3m ＋ 1）-AGNRs, but no phase transition is induced for the 3m-AGNRs.     

Geometry and Topology Induced Electronic Properties of Graphene Derived Quantum Systems

Three different topological structures built on the basis of a graphene lattice are investigated. Clusters of the (3,6) type homeomorphic with the sphere, toroidal, and cylindrical carbon nanotubes are shown to have the same dispersion relation, inherited from the planar graphene lattice. The persistent currents in axially symmetric structures, their dependence on the size and geometry of the molecule, are also discussed.     

Single-Parameter Quantum Pumping in Graphene Nanoribbons with Staggered Sublattice Potential

We present a theoretical study of quantum charge pumping in metallic armchair graphene nanoribbons using the Floquet-Green function method. A central part of the ribbon acting as the scattering region is supposed to have staggered sublattice potential to open a finite band gap. A single ac gate is asymmetrically applied to a part of the scattering region to drive the pumping. Corresponding to the gap edges, there are two pumped current peaks with opposite current directions, which can be reversed by changing the position of the ac gate relative to the scattering region. The effects of the parameters, such as the staggered sublattice potential, the driving frequency and the geometric parameters of the structure, on the pumping are discussed.     

Change in Graphene Electronic Properties in the Presence of Acetone Vapor

Changes in properties of graphene grown by chemical vapor deposition (CVD) with water adsorbate removal from the graphene–SiO₂/Si substrate interface using an organic material, i.e., acetone, are studied. It is found that acetone vapor suppresses grapheme structuring under low-intensity nanosecond laser radiation (wavelength λ = 532 nm). It is found that the electron work function in graphene decreases by ～0.2 eV, which is presumably due to a decrease in the water adsorbate layer thickness at the mentioned interface.