Electron transport in armchair single-wall carbon nanotubes

The rates of electron scattering via phonons in the armchair single-wall carbon nanotubes were calculated by using the improved scattering theory within the tight-binding approximation. Therefore, the problem connected with the discrepancy of the scattering rates calculated in the framework of the classical scattering theory and ones predicted by experimental data was clarified. Then these results were used for the solving of the kinetic Boltzmann equation to describe electron transport properties of the nanotubes. The equation was solved numerically by using both the finite difference approach and the Monte Carlo simulation procedure.     

Quantum walk transport on carbon nanotube structures

We study source-to-sink excitation transport on carbon nanotubes using the concept of quantum walks. In particular, we focus on transport properties of Grover coined quantum walks on ideal and percolation perturbed nanotubes with zig-zag and armchair chiralities. Using analytic and numerical methods we identify how geometric properties of nanotubes and different types of a sink altogether control the structure of trapped states and, as a result, the overall source-to-sink transport efficiency. It is shown that chirality of nanotubes splits behavior of the transport efficiency into a few typically well separated quantitative branches. Based on that we uncover interesting quantum transport phenomena, e.g. increasing the length of the tube can enhance the transport and the highest transport efficiency is achieved for the thinnest tube. We also demonstrate, that the transport efficiency of the quantum walk on ideal nanotubes may exhibit even oscillatory behavior dependent on length and chirality.     

Electronic properties of alkali-metal intercalated single walled carbon nanotubes

We present a comparative study of the electronic properties of sodium and lithium intercalated single walled carbon nanotubes in a bucky paper sample by electron energy loss spectroscopy and photoemission spectroscopy. We have found that at room temperature both sodium and lithium rapidly diffuse into the bulk of the sample while different magnitudes of charge transfer from Na and Li to the nanotube bundles have been observed. The maximum observed displacement of the Fermi level is almost the same for both alkali although Na and Li induce quite different changes in the carbon nanotube electronic structure. We interpret our results as a more covalent character of the Li-carbon nanotube interaction with respect to the ionic character of the Na-carbon nanotube interaction; the localization of the charge density along the Li-C bond is responsible for an intertube interaction within the carbon nanotube ropes.     

Voltage-driven electronic transport and shot noise in armchair graphene nanoribbons

We study theoretically shot noise and minimal conductivity of electrons by evanescent states penetrating through clean graphene nanoribbons (GNRs). With increasing of the barrier voltage, we find that the minimum conductivity will increase to 4e²/πh and the maximum Fano factor will increase to 1/3. More interestingly, quantum oscillations can be tuned by the gate voltage and separated by tuning the barrier voltage     

Vacancy cluster-limited electronic transport in metallic carbon nanotube

We investigate the electronic properties of metallic (7,7) carbon nanotubes (CNT) in the presence of a variety of tetra- and hexa-vacancy defects, by using the first principles density functional theory (DFT) combined with the non-equilibrium Green’s function technique. From the view point of energetic stability large vacancies tend to split into pentagon and heptagon (5-7) defects. However, this does not preclude the presence of “holes” in the carbon nanotube by the nanoelectronic lithography technique. We show that the states linked to large vacancies hybridize with the extended states of the nanotubes to modify their band structure. As a consequence, the hole-like defects in the CNT lead to more prominent electronic transport compared to the situation in the defective CNT consisting of pentagon-heptagon pair defects. Our study suggests the possibility to improve the electronic properties of a defective carbon nanotube via morphological modifications induced by irradiation techniques.     

Investigation of electrical transport in hydrogenated multiwalled carbon nanotubes

Highly disordered multiwalled carbon nanotubes of large outer diameter (∼60 nm) fabricated by means of chemical vapor deposition process inside porous alumina templates exhibit ferromagnetism when annealed in a H₂/Ar atmosphere. In the presence of an applied magnetic field, there is a transition from positive to negative magnetoresistance. The transition may be explained in terms of the Bright model for ordered and disordered carbon structures. Additionally, temperature dependent electrical transport experiments exhibit a zero-bias anomaly at low temperature.     

First-principles study of the electron transport through conjugated molecular wires with different carbon backbones

The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab initio quantum-mechanical calculations of the electron transport properties of polyacetylene, polythiophene, poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene) molecules sandwiched between two gold electrodes. The results demonstrate that the conjugation path has a profound effect on the electron transport property of the molecular wires. Among the five molecular wires, polyacetylene is the most conductive one. The conductivities of the five molecular wires decrease with an order of polyacetylene > polythiophene > poly(phenylene vinylene) > poly(p-phenylene ethynylene) > poly(p-phenylene). The conductivities of polyacetylene and polythiophene are much higher than those of poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene). The difference of electron transport behaviors of these molecular wires are analyzed in terms of the electronic structures, the transmission spectra, and the spatial distributions of molecular orbitals.     

有限长双壁碳纳米管的电子输运性质

基于Landauer公式，研究了有限长的非公度和公度双壁碳纳米管的电子输运性顾，结果表明 ，双壁管的几何结构对其电子输运性质有显著的影响：非公度的双壁碳管的电导随能量的不 同，既可以是弹道型的，也可以是非弹道型的；由armchair管组成的公度的双壁碳管的电导 随能量变化呈现快速的电导振荡，并且此快速振荡叠加在背景慢振荡上，而zigzag管组成的 公度双壁管的电导随能量变化只有快速振荡、没有规则的慢振荡背景. 关键词： 碳纳米管 电子输运性质     

Quantum transport of the single metallocene molecule

The Quantum transport of three single metallocene molecule is investigated by performing theoretical calculations using the non-equilibrium Green's function method combined with density functional theory. We find that the three metallocen molecules structure become stretched along the transport direction, the distance between two C_p rings longer than the other theory and experiment results. The lager conductance is found in nickelocene molecule, the main transmission channel is the electron coupling between molecule and the electrodes is through the Ni d_xz and d_yz orbitals and the s, d_xz, d_yz of gold. This is also confirmed by the highest occupied molecular orbital resonance at Fermi level. In addition, negative differential resistance effect is found in the ferrocene, cobaltocene molecules, this is also closely related with the evolution of the transmission spectrum under applied bias.     

Quantum simulations of spin-relaxation and transport in copper

A quantum equation of motion method is applied to simulate conduction electron spin-relaxation and transport in the presence of the spin-orbit interaction and disorder. A spin-relaxation time of 25ps is calculated for Cu with a realistic low temperature resistivity of 3.2 μΩ cm – corresponding to a spin-diffusion length of about 0.4 μm. Spin-relaxation in a finite nanocrystallite of Cu is also simulated and a short spin-relaxation time (0.47 ps) is calculated for a crystallite with 7% surface atoms. The spin-relaxation calculated for bulk Cu is in good agreement with experimental evidence, and the dramatic nanocrystallite effect observed has important implications for nano-spintronic devices.     

A planar carbon allotrope with linear bipentagon-octagon and hexagon arrangement

A two-dimensional (2D) metallic carbon allotrope is proposed, which consists of linearly aligned bipentagon-octagon and hexagon rings in a planar sheet. The relatively high percentage of hexagon and the regular arrangement of the polygons make it energetically more favorable than most of other predicted 2D carbon allotropes. Phonon dispersions without negative frequencies also indicate its stability. Electronic structure calculations show that its metallic nature is mainly due to the atoms shared by the pentagon, hexagon and octagon. Its lattice thermal conductivity is only about one fifth of that of graphene. Armchair- and zigzag-edged nanoribbons of this structure are also studied. The former is metallic while the latter has a small band gap due to the spin-polarized edge states. The appropriate band gap and the significantly reduced thermal conductivity suggest potential applications in thermoelectricity.     

Quantum interference rectifier

Electron transport in bent quantum wire in the presence of a magnetic field which is orthogonal to the system plane is considered. Possible constructions of “quantum interference switch” and “quantum interference rectifier” are suggested.     

Negative differential resistance in a carbon nanotube-based molecular junction

By applying non-equilibrium Green's function formalism combined with first-principles density functional theory, we have investigated the electronic transport properties of a carbon nanotube-based molecular junction with different terminations (H-, C- and N-). The results show that the different terminations at the carbon nanotube ends strongly affect the transport properties of the junction. The current through the N-terminated carbon nanotube junction is significant larger than that through the H- and C-terminated junctions at low biases. Moreover, negative differential resistance behaviors can be observed in the N-terminated carbon nanotube junction, whereas not in the other two cases.     

Time-dependent wave-packet approach to the quantum transport of carbon nanotubes with vacancies

We investigate the vacancy effect on the electronic transport properties of the (5,5)-metallic and (5,0)-semiconducting carbon nanotubes using the time-dependent wave-packet approach based on the Kubo-Greenwood formula within the tight-binding approximation. We found that the metallic and semiconducting carbon nanotubes show different electronic transport properties for the states created by vacancies.     

Quantum transport in carbon nanotubes

A survey will be given on selected experiments showing evidence of quantum transport in carbon nanotubes. The phenomena involve electron confinement, single electron effects and Coulomb–Blockade, Kondo-physics, conductance quantisation, Aharonov–Bohm effect, phase breaking in ballistic transport, and magnetochiral anisotropy.     

Quantum dots as scatterers in electronic transport: interference and correlations

Conductance through a system consisting of a wire with side-attached quantum dots is calculated. Such geometry of the device allows to study the coexistence of quantum interference, electron correlations and their influence on conductance. We underline the differences between ‘classical’ Fano resonance in which the resonant channel is of single-particle nature and ‘many-body’ Fano resonance with the resonant channel formed by Kondo effect. The influence of electron-electron interactions on the Fano resonance shape is also analyzed.     

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.     

B_(80)分子结电子输运的第一性原理研究

我们采用第一性原理方法研究了由单个和两个B80分子构成的分子结的电子输运性质.研究发现,单个B80分子是一个很好的导体,平衡电导为2.28G0(G0为电导量子,G0=2e2/h),而由两个B80分子构成的二聚体则是一个绝缘体,电导仅为0.062G0.进一步的研究发现,二聚体的导电性可以通过电子掺杂来显著提高,如通过在每一个B80分子中用C替换一个B,电导可以提高到0.26G0.     

Electronic transport properties of metallic single-walled carbon nanotubes

We have calculated the differential conductance of metallic carbon nanotubes by the scatter matrix methon.It is found that the differential conductance of metallic nanotube-based devices oscillates as a function of the bias voltage between the two leads and the gate voltage.Oscillation period T is directly proportional to the reciprocal of nanotube length.In addition,we found that electronic transport properties are sensitive to variation of the length of the nanotube.