Size effect of quantum conductance in single-walled carbon nanotube quantum dots

The quantum conductance of two kinds of carbon nanotube quantum dots (CNQD) composed of (5,5) and (10,0) tubes, namely (10,0)/(5,5)/(10,0) and (5,5)/(10,0)/(5,5) with different quantum sizes, are calculated. It is shown that for (10,0)/(5,5)/(10,0) CNQD, one on-resonant peak at the Fermi energy exists only for special QD sizes, and the width of the conductance gap increases from 1.0 eV to 3.2 eV with the increase of size. The positions of peaks around the Fermi energy are obtained by the electronic structure of individual finite (5,5) tubes. We also find that the (5,5)/(10,0)/(5,5) CNQDs behave as a quantum dot, and its localized QD states are different from that of the former CNQD because of the existence of the interface states between (5,5)/(10,0) junctions. For (5,5)/(10,0)/(5,5) CNQD, there is no conductance gap with QDs size smaller than 7 layers, and the conductance peak around the interface quasilocalized state -0.26 eV disappears with QD sizes larger than 23 layers. In addition, for the (5,5)/(10,0)/(5,5) CNQD, the connection method can change the degree of electronic localization of intermediate (10,0) tube.Received: 8 August 2003, Published online: 23 December 2003PACS: 61.48. + c Fullerenes and fullerene-related materials - 71.20.Tx Fullerenes and related materials; intercalation compounds - 72.80.Rj Fullerenes and related materials - 68.55.Ln Defects and impurities: doping, implantation, distribution, concentration, etc.     

Coherent transport through intramolecular junction of single-wall carbon nanotubes

We have constructed four types single-wall carbon nanotube intramolecular junctions (IMJs) of (5,5)/(8,0), (5,5)/(10,0), (5,5)/(9,0)A, and (5,5)/(9,0)B along a common axis, and calculated their electronic and transport properties using a tight binding-based Green's function approach that is particular suitable for realistic calculation of electronic transport property in extended system. Our results show that quasi-localized states can appear in the metal/semiconductor heterojunctions ((5,5)/(8,0) and (5,5)/(10,0)junctions), which is desirable for the design of a quantum device; and the conductance of M-M IMJs is very sensitive to the connectivity of the matching tubes, certain configurations of connection completely stop the flow of electron, while others permit the transmission of the current through the interface. These results may have implications for the device assembly and manipulation process of all carbon nanotubes-based microelectronic elements. Received 14 January 2003 / Received in final form 25 February 2003 Published online 4 June 2003 RID="a" ID="a"e-mail: lfyzz@yahoo.com.cn     

Structural deformation and intertube conductance of crossed carbon nanotube junctions

We present a first-principles study of the structure and quantum electronic conductance of junctions consisting of two crossed (5,5) single-walled carbon nanotubes. The structures are determined by constrained minimization of total energy at a given force between the two tubes, simulating the effects of substrate-tube attraction or an applied force. We find that the intertube contact distance is very sensitive to the applied force in the range of 0--10 nN. The intertube conductance is sizable for realistic deformation expected from substrate interaction. The results explain the recent transport data on crossed nanotubes and show that these systems may be potentially useful as electromechanical devices.     

Quantum interference in nanotube electron waveguides

We have calculated the quantum conductance of single-walled carbon nanotube (SWNT) waveguide by using a tight binding-based Greens function approach. Our calculations show that the slow conductance oscillations as well as the fast conductance oscillations are manifestations of the intrinsic quantum interference properties of the conducting SWNTs, being independent of the defect and disorder of the SWNTs. And zigzag type tubes do not show the slow oscillations. The SWNT electron waveguide is also found to have distinctly different transport behavior depending on whether or not the length of the tube is commensurate with a (3N+1) rule, with N the number of basic carbon repeat units along the nanotube length.     

结构缺陷对量子波导腔中热导的调控

利用散射矩阵方法和标量模型,研究了低温下可调缺陷对量子波导腔的热导的影响. 改变缺陷的参数能控制热导,缺陷的尺寸和位置能导致热导的改变,而且不同种类的缺陷也能导致热导随温度的变化. 关键词： 声学声子输运 热导 量子结构     

Fano resonances as a probe of phase coherence in quantum dots

In the presence of direct trajectories connecting source and drain contacts, the conductance of a quantum dot may exhibit resonances of the Fano type. Since Fano resonances result from the interference of two transmission pathways, their line shape (as described by the Fano parameter q) is sensitive to dephasing in the quantum dot. We show that under certain circumstances the dephasing time can be extracted from a measurement of q for a single resonance. We also show that q fluctuates from level to level, and we calculate its probability distribution for a chaotic quantum dot. Our results are relevant to recent experiments by G?res et al. [Phys. Rev. B 62, 2188 (2000)].     

Nonequilibrium transport through a spinful quantum dot with superconducting leads

We study the nonlinear cotunneling current through a spinful quantum dot contacted by two superconducting leads. Applying a general nonequilibrium Green function formalism to an effective Kondo model, we study the rich variation in the IV characteristics with varying asymmetry in the tunnel coupling to source and drain electrodes. The current is found to be carried, respectively, by multiple Andreev reflections in the symmetric limit, and by spin-induced Yu-Shiba-Rusinov bound states in the strongly asymmetric limit. The interplay between these two mechanisms leads to qualitatively different IV characteristics in the crossover regime of intermediate symmetry, consistent with recent experimental observations of negative differential conductance and repositioned conductance peaks in subgap cotunneling spectroscopy.     

Helical Shell Structures of Ni-A1 Alloy Nanowires and Their Electronic Transport Properties

Six kinds of Ni-A1 alloy nanowires are optimized by means of simulated annealing. The optimized structures show that the Ni-A1 alloy nanowires are helical shell structures that are wound by three atomic strands, which is very similar to the case with pure metallic nanowires. The densities of states （DOS）, transmission function T（ E）, current-voltage （I - V） curves, and the conductance spectra of these alloy nanowires are also investigated. Our results indicate that the conductance spectra depend on the geometric structure properties and the ingredients of the alloy nanowires. We observe and study the nonlinear contribution to the I-V characteristics that are due to the quantum size effect and the impurity effect. The addition of Ni atoms decreases the conductance of the Ni-A1 alloy nanowire because the doping atom Ni change the electronic band structures and the charge density distribution. The interesting statistical results shed light on the physics of quantum transport at the nano-scale.     

Combined effect of Aharonov-Bohm effect and uniaxial strain on quantum conductance oscillations of carbon nanotube resonators

Using the π orbital tight-binding model and the multi-channel Laudauer-Büttiker formula, the combined effect of Aharonov-Bohm effect (induced by an axial magnetic field) and uniaxial strain on quantum conductance oscillations of the electronic Fabry-Perot resonators composed of armchair and metallic zigzag single-walled carbon nanotubes (SWNTs) has been studied. It is found that, for the case of the armchair SWNT, conductance oscillations near the band gap are dominated by Aharonov-Bohm effect, while the conductance oscillations in other regions are dominated by the uniaxial strains. The combined effect of Aharonov-Bohm effect and uniaxial strains on quantum conductance oscillations is not obvious. But, for the case of the metallic zigzag SWNTs, obvious single-channel transport and one or two conductance oscillations existing in two different gate voltage ranges were found by the combined effect of uniaxial strain and axial magnetic field.     

First-principles study of electronic and elastic properties of Stone–Wales defective zigzag carbon nanotubes

The interaction and coupling between the electrical, mechanical properties and formation energy for SW defective (10,0) carbon nanotube is studied in density functional theory. The investigated configurations include the axial and circumferential orientations for single defect as well as four distribution types for double ones. The more stable defective configurations, namely, SW-I configurations for single SW defective carbon nanotube and II–II-(2) and I–I ones for double SW defective tubes are related to high symmetry distribution of the defects. Moreover, we found that the σ^?–π^* hybridization induced by curvature effect causes the semiconductor to metal transition for double axial SW defects case. Young's modulus reduction of SW defective carbon nanotube with respect to defect-free one is less than 8%. The energy bands and Young's moduli of double SW defective tubes are mostly affected by the defect distribution and concentration but insensitive to the circumferential distance between the double defects.     

Even-odd effect in Andreev transport through a carbon nanotube quantum dot

We have measured the current (I)-voltage (V) characteristics of a single-wall carbon nanotube quantum dot coupled to superconducting source and drain contacts in the intermediate coupling regime. Whereas the enhanced differential conductance dI/dV due to the Kondo resonance is observed in the normal state, this feature around zero-bias voltage is absent in the superconducting state. Nonetheless, a pronounced even-odd effect appears at finite bias in the dI/dV subgap structure caused by Andreev reflection. The first-order Andreev peak appearing around V=Delta/e is markedly enhanced in gate-voltage regions, in which the charge state of the quantum dot is odd. This enhancement is explained by a "hidden" Kondo resonance, pinned to one contact only. A comparison with a single-impurity Anderson model, which is solved numerically in a slave-boson mean-field approach, yields good agreement with the experiment.     

Contact conductance between graphene and quantum wires

The contact conductance between graphene and two quantum wires which serve as the leads to connect graphene and electron reservoirs is theoretically studied. Our investigation indicates that the contact conductance depends sensitively on the graphene-lead coupling configuration. When each quantum wire couples solely to one carbon atom, the contact conductance vanishes at the Dirac point if the two carbon atoms coupling to the two leads belong to the same sublattice of graphene. We find that such a feature arises from the chirality of the Dirac electron in graphene. Such a chirality associated with conductance zero disappears when a quantum wire couples to multiple carbon atoms. The general result irrelevant to the coupling configuration is that the contact conductance decays rapidly with the increase of the distance between the two leads. In addition, in the weak graphene-lead coupling limit, when the distance between the two leads is much larger than the size of the graphene-lead contact areas and the incident electron energy is close to the Dirac point, the contact conductance is proportional to the square of the product of the two graphene-lead contact areas, and inversely proportional to the square of the distance between the two leads.     

Planar trivalent polygonal networks constructed from carbon nanotube Y-junctions

This work is the first step towards proving that general planar polygonal networks can be constructed as patterns of carbon nanotubes. A subset of the planar polygonal networks, namely the trivalent planar networks, are studied. These patterns can be constructed from carbon nanotubes such that every intersection point of the networks is replaced with a carbon nanotube Y-junction. Accordingly the basic task is to show the basic connections of the carbon nanotube Y-junctions. The basic set of connected Y-junctions is defined and models of the structures are shown. Nanorings with two, three or more branches are constructed from two, three or more Y-junctions such that two tubes of every Y-junction are joined to the neighbouring tubes with the third tube being free. Because of the known, exceptional electronic behaviour of carbon nanotubes, combinations of basic elements of planar nanotube networks could motivate new experimental and theoretical works having the goal of finding the basic electronic tools for nanocircuits.     

The influence of boundary conditions on thermal conductance in semiconductor quantum wire with structural defect

Using the scattering-matrix method, we investigate the influences of boundary conditions on thermal conductance in quantum wire with structural defect. A comparison between the thermal conductances is made when stress-free, hard-wall, and mixed boundary conditions are applied for acoustic transport leads. The results show that the quantized thermal conductance plateau at very low temperature can be observed only in transport lead with stress-free boundary condition. For hard-wall or mixed boundary conditions, qualitatively different thermal conductance characteristics are found. Moreover, we find that the behavior of the thermal conductance sensitively depend on the geometric parameters and the position of the defect in quantum wire.     

Chiral single-wall gold nanotubes

Based on first-principles calculations we show that gold atoms can form both freestanding and tip-suspended chiral single-wall nanotubes composed of helical atomic strands. The freestanding, infinite (5,5) tube is found to be energetically the most favorable. While energetically less favorable, the experimentally observed (5,3) tube stretching between two tips corresponds to a local minimum in the string tension. Similarly, the (4,3) tube is predicted as a favorable structure yet to be observed experimentally. Analysis of band structure, charge density, and quantum ballistic conductance suggests that the current on these wires is less chiral than expected, and there is no direct correlation between the numbers of conduction channels and helical strands.     

The topological structure of the integral quantum Hall effect in magnetic semiconductor-superconductor hybrids

An unconventional integer quantum Hall regime was found in magnetic semiconductor-superconductor hybrids. By making use of the decomposition of the gauge potential on a U(1) principal fibre bundle over k-space, we study the topological structure of the integral Hall conductance. It is labeled by the Hopf index β and the Brouwer degree η. The Hall conductance topological current and its evolution is discussed.     

Electronic and transport properties of monolayer graphene defected by one and two carbon ad-dimers

Using density functional theory combined with non-equilibrium Green’s function method, we have investigated the electronic and transport properties of graphenes defected by one and two carbon ad-dimers (CADs), placed parallel to the graphene lattice. Addition of these CADs to graphenes creates 3D paired pentagon–heptagon defects (3D-PPHDs). The band structure, density of states (DOS), quantum conductance, projected DOS, as well as the current–voltage characteristic per graphene super-cells containing each type of 3D-PPHD are calculated. The local strain introduced to graphene by 3D-PPHDs forces the C-bonds in the dimers to hybridize in sp ³-like rather than sp ²-like orbitals, creating localized states at the center of the corresponding defect below the Fermi energy. Simulations show that the zero-bias conductances per super-cells containing defects created by one and two CADs exhibit dip about ~0.579 and ~0.253 eV below their corresponding Fermi levels, respectively. These can be attributed to the localized states around the same energy levels. Simulations also show that the enhanced carriers scatterings within the graphenes defected by the 3D-PPHDs have increased their overall resistances, as compared with the pristine graphene. Moreover, the current–voltage characteristic calculated per super-cell for each case shows that the current for those containing one and two CADs, at an applied voltage of 0.5 V, is ~5 and 13 % less than the current calculated for the pristine super-cell of the same size.     

Quantum transport andI–Vcharacteristics of quantum size field effect transistor

Quantum electron transport is expected to occur in nanometer-size field effect transistors. We show that the amplitude of the transmitted wave equals 1 only when the electric field in the conducting channel is zero. By reducing the dimension of the quantum transport from bulk to a two-dimensional electron gas system, and further to a one-dimensional quantum wire, the current-bias relation is not affected while the gate control over the drain current weakens. Starting from the Poisson and Schrödinger equations, we have studied numerically the quantum wave transport through the conduction channel where scattering processes are neglected, theI–Vcharacteristic of a typical heterojunction high electron mobility transistor shows a linear relationship between drain current and voltage at low drain bias, but the drain current decreases with increasing drain voltage at a high bias.     

碳纳米管阀门的分子动力学研究

以Lennard-Jones位能式与Brenner-Tersoff位能式为基础,经由分子动力学模拟,探讨流体分子与碳管间质、能传递的关系.首先在一(5,5)armchair碳管侧面,分别移除不同数目的碳原子,形成阀口(A_av=17.3~116.9Å2),进行模拟.结果显示,常用的自扩散行为在该环境下不足以完全说明物性,即在相同系统温度下,阀口的大小也会改变氢原子逸出速度V_b(Breakthrough velocity).为此,必须考虑麦克斯韦-波尔兹曼能量分布方程(Maxwell-Boltzmann energy distribution)修正,此外,原子释放率与阀口尺寸有明显的相依性.同时研究中亦发现,阀门不同几何尺寸引起位能障(Potential energy barrier)、功函数(Work function)以及能隙(Energy gap)的改变,进而影响粒子通过时流率、流速等动力行为.可利用该特性,作为控制原子、分子流动的纳米阀门、粒子分离或化学反应器等基础设计依据.     

Defects, quasibound states, and quantum conductance in metallic carbon nanotubes

The effects of impurities and local structural defects on the conductance of metallic carbon nanotubes are calculated using an ab initio pseudopotential method within the Landauer formalism. Substitutionally doped boron or nitrogen produces quasibound impurity states of a definite parity and reduces the conductance by a quantum unit (2e(2)/h) via resonant backscattering. These resonant states show strong similarity to acceptor or donor states in semiconductors. The Stone-Wales defect also produces quasibound states and exhibits quantized conductance reduction. In the case of a vacancy, the conductance shows a much more complex behavior than the prediction from the widely used pi-electron tight-binding model.