Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现，完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带，边缘空位缺陷的存在使得纳米带能隙变小，且缺陷浓度越大，能隙越小，并发生了半导体-金属转变. 利用这些研究结果，将有助于在能带工程中实现其电子结构裁剪.     

Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability,electronic structure,and electron transport properties

Using the first principles calculations associated with nonequilibrium Green?s function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon–triple heptagon (555–777) defect in the defective AGNR is energetically more favorable than the pentagon–octagon–pentagon (5–8–5) defect. Our calculated results reveal that both 5–8–5-like defect and 555–777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变. 利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪. 关键词： 石墨纳米带 空位缺陷 电子结构 输运性质     

Robust transport properties in graphene

Two-dimensional Dirac fermions are used to discuss quasiparticles in graphene in the presence of impurity scattering. Transport properties are completely dominated by diffusion. This may explain why recent experiments did not find weak localization in graphene. The diffusion coefficient of the quasiparticles decreases strongly with increasing strength of disorder. Using the Kubo formalism, however, we find a robust minimal conductivity that is independent of disorder. This is a consequence of the fact that the change of the diffusion coefficient is fully compensated by a change of the number of delocalized quasiparticle states.     

单空位缺陷对石墨纳米带电子结构和输运性质的影响

基于第一性原理电子结构和输运性质计算,研究了单空位缺陷对单层石墨纳米带(包括zigzag型和armchair型带)电子性质的影响.研究发现,单空位缺陷使石墨纳米带在费米面上出现一平直的缺陷态能带;单空位缺陷的引入使zigzag型半导体性的石墨纳米带变为金属性,这在能带工程中有重要的应用价值;奇数宽度的armchair型石墨纳米带表现出金属特性,有着很好的导电性能,同时,偶数宽度的armchair型石墨带虽有金属性的能带结构,但却有类似半导体的伏安特性;单空位缺陷使得奇数宽度的armchair石墨纳米带导电 关键词： 石墨纳米带 单空位缺陷 电子结构 输运性质     

A comparison of the transport properties of bilayer graphene,monolayer graphene,and two-dimensional electron gas

We studied and compared the transport properties of charge carriers in bilayer graphene, monolayer graphene, and the conventional semiconductors (the two-dimensional electron gas (2DEG)). It is elucidated that the normal incidence transmission in the bilayer graphene is identical to that in the 2DEG but totally different from that in the monolayer graphene. However, resonant peaks appear in the non-normal incidence transmission profile for a high barrier in the bilayer graphene, which do not occur in the 2DEG. Furthermore, there are tunneling and forbidden regions in the transmission spectrum for each material, and the division of the two regions has been given in the work. The tunneling region covers a wide range of the incident energy for the two graphene systems, but only exists under specific conditions for the 2DEG. The counterparts of the transmission in the conductance profile are also given for the three materials, which may be used as high-performance devices based on the bilayer graphene.     

Electronic and transport properties of boron-doped graphene nanoribbons

We report a spin polarized density functional theory study of the electronic and transport properties of graphene nanoribbons doped with boron atoms. We considered hydrogen terminated graphene (nano)ribbons with width up to 3.2 nm. The substitutional boron atoms at the nanoribbon edges (sites of lower energy) suppress the metallic bands near the Fermi level, giving rise to a semiconducting system. These substitutional boron atoms act as scattering centers for the electronic transport along the nanoribbons. We find that the electronic scattering process is spin-anisotropic; namely, the spin-down (up) transmittance channels are weakly (strongly) reduced by the presence of boron atoms. Such anisotropic character can be controlled by the width of the nanoribbon; thus, the spin-up and spin-down transmittance can be tuned along the boron-doped nanoribbons.     

Pseudospin in optical and transport properties of graphene

We show that the pseudospin, being an additional degree of freedom for carriers in graphene, can be efficiently controlled by means of the electron-electron interactions which, in turn, can be manipulated by changing the substrate. In particular, an out-of-plane pseudospin component can occur leading to a zero-field Hall current as well as to polarization-sensitive interband optical absorption.     

Electronic transport properties of Co cluster-decorated graphene

Interactions of magnetic elements with graphene may lead to various electronic states that have potential applications.We report an in-situ experiment in which the quantum transport properties of graphene are measured with increasing cobalt coverage in continuous ultra-high vacuum environment. The results show that e-beam deposited cobalt forms clusters on the surface of graphene, even at low sample temperatures. Scattering of charge carriers by the absorbed cobalt clusters results in the disappearance of the Shubnikov–de Haas(Sd H) oscillations and the appearance of negative magnetoresistance(MR)which shows no sign of saturation up to an applied magnetic field of 9 T. We propose that these observations could originate from quantum interference driven by cobalt disorder and can be explained by the weak localization theory.     

Atomic structure and transport and magnetic properties of the Sm1−x SrxMnO3 system

This is the first study of the temperature dependences of the atomic structure by neutron diffraction, as well as of the resistivity, differential magnetic susceptibility, and magnetoresistance of the ceramic system ¹⁵⁴Sm_1−x Sr_xMnO₃ (x∼0.16–0.4). Samples (x⩾0.3) having an initially orthorhombic structure transfer upon cooling from the insulating to the metallic state and exhibit giant magnetoresistance, which at liquid-helium temperature reaches as high as 90% in magnetic fields up to 30 kOe. At lower doping levels (x⩽0.25), the compound has monoclinic structure. The resistivity of such compounds in zero magnetic field displays insulating behavior upon lowering the temperature to 77 K. Fiz. Tverd. Tela (St. Petersburg) 40, 1271–1276 (July 1998)     

Inhomogenous electronic structure, transport gap, and percolation threshold in disordered bilayer graphene

The inhomogenous real-space electronic structure of gapless and gapped disordered bilayer graphene is calculated in the presence of quenched charge impurities. For gapped bilayer graphene, we find that for current experimental conditions the amplitude of the fluctuations of the screened disorder potential is of the order of (or often larger than) the intrinsic gap Δ induced by the application of a perpendicular electric field. We calculate the crossover chemical potential Δ(cr), separating the insulating regime from a percolative regime in which less than half of the area of the bilayer graphene sample is insulating. We find that most of the current experiments are in the percolative regime with Δ(cr)?Δ. The huge suppression of Δ(cr) compared with Δ provides a possible explanation for the large difference between the theoretical band gap Δ and the experimentally extracted transport gap.     

Atomic structure, energetics, and dynamics of topological solitons in indium chains on Si(111) surfaces

Based on scanning tunneling microscopy and first-principles theoretical studies, we characterize the precise atomic structure of a topological soliton in In chains grown on Si(111) surfaces. Variable-temperature measurements of the soliton population allow us to determine the soliton formation energy to be ～60 meV, smaller than one-half of the band gap of ～200 meV. Once created, these solitons have very low mobility, even though the activation energy is only about 20 meV; the sluggish nature is attributed to the exceptionally low attempt frequency for soliton migration. We further demonstrate local electric field-enhanced soliton dynamics.     

Low-field carrier transport properties in biased bilayer graphene

Based on a semiclassical Boltzmann transport equation in random phase approximation, we develop a theoretical model to understand low-field carrier transport in biased bilayer graphene, which takes into account the charged impurity scattering, acoustic phonon scattering, and surface polar phonon scattering as three main scattering mechanisms. The surface polar optical phonon scattering of carriers in supported bilayer graphene is thoroughly studied using the Rode iteration method. By considering the metal–BLG contact resistance as the only one free fitting parameter, we find that the carrier density dependence of the calculated total conductivity agrees well with that observed in experiment under different temperatures. The conductivity results also suggest that in high carrier density range, the metal–BLG contact resistance can be a significant factor in determining the BLG conductivity at low temperature, and both acoustic phonon scattering and surface polar phonon scattering play important roles at higher temperature, especially for BLG samples with a low doping concentration, which can compete with charged impurity scattering.     

Thermal transport properties of defective graphene:A molecular dynamics investigation

In this work the thermal transport properties of graphene nanoribbons with randomly distributed vacancy defects are investigated by the reverse non-equilibrium molecular dynamics method. We find that the thermal conductivity of the graphene nanoribbons decreases as the defect coverage increases and is saturated in a high defect ratio range. Further analysis reveals a strong mismatch in the phonon spectrum between the unsaturated carbon atoms in 2-fold coordination around the defects and the saturated carbon atoms in 3-fold coordination, which induces high interfacial thermal resistance in defective graphene and suppresses the thermal conductivity. The defects induce a complicated bonding transform from sp2 to hybrid sp–sp2network and trigger vibration mode density redistribution, by which the phonon spectrum conversion and strong phonon scattering at defect sites are explained. These results shed new light on the understanding of the thermal transport behavior of graphene-based nanomaterials with new structural configurations and pave the way for future designs of thermal management phononic devices.     

三角形石墨烯量子点阵列的磁电子学特性和磁输运性质

基于密度泛函理论的第一性原理计算方法,研究了三角形石墨烯纳米片用不同连接方式拼接而成的四种一维量子点阵列(1D QDAs)的磁电子学性质和磁输运性质.结合能计算表明所有1D QDAs是非常稳定的.特别是研究发现1D QDAs的电子和磁性质不仅依赖于磁性态,也明显依赖于连接方式,如在无磁态时,不同量子点阵列(QDAs)可为金属或窄带隙半导体.在铁磁态时,不同QDAs能为半金属(half-metal)或带隙不同的双极化磁性半导体.而在反铁磁态时,不同QDAs为带隙不等的半导体.这些结果意味着连接方式对有效调控纳米结构电子和磁性质扮演重要的角色.1D QDAs呈现的半金属或双极化磁性半导体性质对于发展磁器件是非常重要的,而这些性质未曾在本征石墨烯纳米带中出现.同时,我们也研究了一种阵列的磁器件特性,发现其拥有完美的(100%)单或双自旋过滤效应,尤其是呈现超过109%的巨磁阻效应.     

锯齿形石墨烯反点网络加工与输运性质研究

具有特定边界的石墨烯纳米结构在纳电子学、自旋电子学等研究领域表现出良好的应用前景.然而石墨烯加工成纳米结构时,无序的边界不可避免地会降低其载流子迁移率.氢等离子体各向异性刻蚀技术是加工具备完美边界石墨烯微纳结构的一项关键技术,刻蚀后的石墨烯呈现出规则的近原子级平整的锯齿形边界.本文研究了氮化硼上锯齿形边界石墨烯反点网络的磁输运性质,低磁场下可以观测到载流子围绕着一个空位缺陷运动时的公度振荡磁阻峰.随着磁场的增大,朗道能级简并度逐渐增大,载流子的磁输运行为从Shubnikov-de Haas振荡逐渐向量子霍尔效应转变.在零磁场附近可以观测到反点网络周期性空位缺陷的边界散射所导致的弱局域效应.研究结果表明,在氮化硼衬底上利用氢等离子体刻蚀技术加工锯齿形边界石墨烯反点网络,其样品质量会明显提高,这种简单易行的方法为后续高质量石墨烯反点网络的输运研究提供了新思路.     

Quasi-one-dimensional fullerene-nanotube composites: Structure, formation energetics, and electronic properties

Carbon nanotubes coated with close-packed C₆₀ (or C₇₀) fullerenes, which are “attached” to the nanotubes by van der Waals forces, are considered and classified as a new class of nanocomposites. Semiempirical and molecular-dynamics calculations reveal the most energetically stable systems and show that a topological (Stone-Wales) defect on a nanotube can promote a more favorable “attachment” of fullerene to the nanotube. It has been shown that the molecular interaction of the fullerene coating with the nanotube leads to a significant change in its electronic spectrum, namely, to the formation of minibands including a large number of branches associated with the lift of the degeneracy of levels of C₆₀ and to the consolidation of branches of the carbon nanotube into the Brillouin zone smaller than that in the carbon nanotube. This fact should strongly change the interaction of light with such a nanocomposite as compared to carbon nanotubes and fullerenes, which provides prospect of its application in photovoltaics.     

Electronic transport properties on V-shaped-notched zigzag graphene nanoribbons junctions

Using nonequilibrium Green?s functions in combination with the density functional theory, the spin-dependent electronic transport properties on V-shaped notched zigzag-edged graphene nanoribbons junctions have been calculated. The results show that the electronic transport properties are strongly depending on the type of notch and the symmetry of ribbon. The spin-filter phenomenon and negative differential resistance behaviors can be observed. A physical analysis of these results is given.     

Electronic structure, energetics and geometric structure of carbon nanotubes: A density-functional study

Based on the local density approximation (LDA) in the framework of the density-functional theory, we study the details of electronic structure, energetics and geometric structure of the chiral carbon nanotubes. For the electronic structure, we study all the chiral nanotubes with the diameters between 0.8 and 2.0 nm (154 nanotubes). This LDA result should give the important database to be compared with the experimental studies in the future. We plot the peak-to-peak energy separations of the density of states (DOS) as a function of the nanotube diameter (D). For the semiconducting nanotubes, we find the peak-to-peak separations can be classified into two types according to the chirality. This chirality dependence of the LDA result is opposite to that of the simple π tight-binding result. We also perform the geometry optimization of chiral carbon nanotubes with different chiral-angle series. From the total energy as a function of D, it is found that chiral nanotubes are less stable than zigzag nanotubes. We also find that the distribution of bond lengths depends on the chirality.