Scaling theory put into practice: first-principles modeling of transport in doped silicon nanowires

We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the crossover from ballistic to diffusive transport in boron or phosphorus doped Si nanowires by computing the mean free path, sample-averaged conductance G, and sample-to-sample variations std(G) as a function of energy, doping density, wire length, and the radial dopant profile. Our main findings are (i) the main trends can be predicted quantitatively based on the scattering properties of single dopants, (ii) the sample-to-sample fluctuations depend on energy but not on doping density, thereby displaying a degree of universality, and (iii) in the diffusive regime the analytical predictions of the Dorokhov-Mello-Pereyra-Kumar theory are in good agreement with our ab initio calculations.     

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.     

Unique structural and transport properties of molybdenum chalcohalide nanowires

We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.     

Adatom-induced conductance modification of in nanowires: potential-well scattering and structural effects

First-principles calculations on the influence of adatoms (In, Pb, H, O) on the Landauer conductance of Si substrate-supported atomic-scale In nanowires are performed. Despite the increase of the total (and partially even local) density of states at the Fermi level due to the adsorption, all adatom species lower the nanowire conductance. Apart from hydrogen, which barely changes the transport properties, the conductance drop is pronounced, ranging from 17% for Pb to 38% for In. It is related to potential-well scattering and/or structural deformations of the nanowires.     

In situ scanning electron microscope electrical characterization of GaN nanowire nanodiodes using tungsten and tungsten/gallium nanoprobes

A lithography-free technique for measuring the electrical properties of n-type GaN nanowires has been investigated using nanoprobes mounted in a scanning electron microscope (SEM). Schottky contacts were made to the nanowires using tungsten nanoprobes, while gallium droplets placed in situ at the end of tungsten nanoprobes were found to be capable of providing Ohmic contacts to GaN nanowires. Schottky nanodiodes were fabricated based on single n-type nanowires, and measured current–voltage (I–V) results suggest that the Schottky nanodiodes deviate from ideal diodes mainly due to their nanoscopic contact area. Additionally, the effect of the SEM electron beam on the I–V characteristics was investigated and was found to impact the transport properties of the Schottky nanodiodes, possibly due to an increase in carrier density in the nanodiodes.     

A molecule detector: Adsorbate induced conductance gap change of ultra-thin silicon nanowire

Inspired by the work of Lieber and co-workers [F. Patolsky, B.P. Timko, G. Zheng, C.M. Lieber, MRS Bull. 32 (2007) 142], we present a general discussion of the possibility of using atomic-chain scaled Si nanowires to detect molecules. Surface-modified Si nanowires were optimized by density functional theory (DFT) calculations. The electronic transport properties of the whole system, including Si nanowires and adsorbed molecules, sandwiched between two gold electrodes are investigated by means of non-equilibrium Green’s function (NEGF) formalism. However, the overall transport properties, including current-voltage (I-V) and conductance-voltage (G-V) characteristics hardly show adsorbate sensitivity. Interestingly, our results show that the conductance gap clearly varies with the different adsorbates. Therefore different molecules can cause differences in the conductance gap compared with the bare Si nanowire. The results provide valuable information regarding the development of atomic-chain scaled molecular detectors.     

Novel structures and properties of gold nanowires

The structures of free-standing gold nanowires are studied by using molecular-dynamics-based genetic algorithm simulations. Helical and multiwalled cylindrical structures are found for the thinner nanowires, while bulk-like fcc structures eventually form in the thicker nanowires up to 3 nm in diameter. This noncrystalline-crystalline transition starts from the core region of nanowires. The vibrational, electronic, and transport properties of nanowires are investigated based on the optimal structures. Bulklike behaviors are found for the vibrational and electronic properties of the nanowires with fcc crystalline structure. The conductance of nanowires generally increases with wire diameter and depends on the wire structure.     

Surface segregation and backscattering in doped silicon nanowires

By means of ab initio simulations, we investigate the structural, electronic, and transport properties of boron and phosphorus doped silicon nanowires. We find that impurities always segregate at the surface of unpassivated wires, reducing dramatically the conductance of the surface states. Upon passivation, we show that for wires as large as a few nanometers in diameter, a large proportion of dopants will be trapped and electrically neutralized at surface dangling bond defects, significantly reducing the density of carriers. Important differences between p- and n-type doping are observed. Our results rationalize several experimental observations.     

多壳层铜纳米线结构和电子特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,系统地研究了多壳层Cu纳米线的稳定结构和电子特性.得到不同线径多壳层Cu纳米线的平衡态晶格常数相差不大,都表现出金属特性,且其单原子平均结合能和量子电导随着纳米线直径的增加而增加.纳米线中内壳层Cu原子表现出体相结构Cu原子相似的电子特性,而表面壳层由于配位数的减少,其3d态能量范围变窄且整体向费米能级发生移动.电荷密度分析表明,相对于体相Cu晶体中原子间的相互作用,纳米线表面壳层Cu原子与其最近邻原子间的相互作用明显增强.     

Indication of unusual pentagonal structures in atomic-size Cu nanowires

We present a study of the structural and quantum conductance properties of atomic-size copper nanowires generated by mechanical stretching. The atomistic evolution was derived from time-resolved electron microscopy observations and molecular dynamics simulations. We have analyzed the quantum transport behavior by means of conductance measurements and theoretical calculations. The results suggest the formation of an unusual and highly stable pentagonal Cu nanowire with a diameter of approximately 0.45 nm and approximately 4.5 conductance quanta.     

The conductance of SnO2 small nanowires: A study based on density functional and scattering theories

This study is motivated by the recent advances in the fabrication of oxide nanostructures and its purpose is the assessment of the relationship between their structural properties and the conductance. The structures considered are small SnO₂ nanowires whose size and shape reproduce on a smaller scale the structures produced by current technologies. Their electronic configuration and the conductance are evaluated using the density functional and scattering theories with a simplified modelling of the external leads. The study of the electronic configuration shows that the structure of the allowed energy levels and of the charges responds to the details of the nanowire structure and composition. These effects are important in the context of the conductance. In fact, deep resonances are produced by the alignment of the allowed energy levels in the nanowire with the ones in the external leads. For these conductive channels the relationship between the size and the conductance parallels the one between the size and the binding energy.     

Structure evolution and electrical transport property of Si nanowire

Various optimized Si and its alloy nanowires, from a monoatomic chain to helical and multishell coaxial cylinder, have been obtained. Results reveal that the structure of the Si nanowires transforms as the radii of the carbon nanotubes increase, despite of the chirality of the CNTs. We also calculate the physical properties, such as density of states, transmission functions, current–voltage (I–V) characteristics, and conductance spectra (G–V) of optimized nanowires and alloy nanowires sandwiched between two gold contacts. Interestingly, compared with the pure Si nanowires, the conductance of the alloy nanowires is even lower.     

Electronic transport properties of lead nanowires

Lead nanowire occupies a very important position in an electronic device. In this study, a genetic algorithm(GA)method has been used to simulate the Pb nanowire. The result shows that Pb nanowires are a multishell cylinder. Each shell consists of atomic rows wound up helically side by side. The quantum electron transport properties of these structures are calculated based on the non-equilibrium Green function(NEGF) combined with the density functional theory(DFT),which indicate that electronic transport ability increases gradually with the atomic number increase. In addition, the thickest nanowire shows excellent electron transport performance. It possesses great transmission at the Fermi level due to the strongest delocalization of the electronic state. The results provide valuable information on the relationship between the transport properties of nanowires and their diameter.     

Spin-Polarized Transport through the T-Shaped Double Quantum Dots with Fano-Kondo Interaction

We theoretically investigate the spin-polarized transport properties of the T-shaped double quantum dots coupled to two ferromagnetic leads by the Anderson Hamiltonian. The Hamiltonian is solved by means of the slave-boson mean-field theory. We calculate the density of states and the liner conductance in this system with both parallel and antiparallel lead-polarization alignments, and our results show that the transport properties of this system depend on both the tunnelling strength between the two dots and the spin-polarized strength p. This system is a possible candidate for spin valve transistors in the spintronics.     

PLD synthesis of GaN nanowires and nanodots on patterned catalyst surface for field emission study

Patterned gallium nitride nanowires and nanodots have been grown on n-Si (100) substrates by pulsed laser deposition. The nanostructures are patterned using a physical mask, resulting in regions of nanowire growth of different densities. The field emission (FE) characteristics of the patterned gallium nitride nanowires show a turn-on field of 9.06 V/μm to achieve a current density of 0.01 mA/cm² and an enhanced field emission current density as high as 0.156 mA/cm² at an applied field of 11 V/μm. Comparing the peak FE current densities of both the nanowires and nanodots, the peak FE current density of nanowires is around 700 times higher than that of the peak FE current density of nanodots since nanodots have a lower aspect ratio compared to nanowires. The field emission results indicate that, besides density difference, crystalline quality as well as the low electron affinity of gallium nitride, high aspect ratio of gallium nitride nanostructures will greatly enhance their field emission properties.     

Ab initio modelling of dopants in diamond nanowires: Ii

In this study an analysis is presented of the bonding and structural properties of dehydrogenated and hydrogenated doped cylindrical diamond nanowires calculated using the Vienna Ab Initio Simulation Package, employing density functional theory within the generalized-gradient approximation. The dopants studied here have been inserted substitutionally, equidistant along the axis of an infinite (periodic) diamond nanowire. These dopants include aluminium, phosphorus, oxygen and sulphur. The doped nanowires have then been re-relaxed, and properties compared with previously calculated results for undoped, boron-doped and nitrogen-doped structures. Structural properties of relaxed nanowires considered here include an examination bonding via the electron charge density, with the aim of providing a better understanding of the effects of dopants on the stability of diamond nanostructures and nanodevices.     

Electronic transport properties of single-wall boron nanotubes

Electronic transport properties of single-wall boron nanotube(BNT) with different chiralities, diameters, some of which are encapsulated with silicon, germanium, and boron nanowires are theoretically studied. The results indicate that the zigzag(3, 3) BNT has more electronic transmission channels than the armchair(5, 0) BNT because of its unique structure distortion. Nanowires encapsulated in the BNT can enhance the conductance of the BNT to some extent by providing a significant electronic transmission channel to the BNT. The effect of the structure of nanowires and the diameter of BNTs on the transport properties has also been discussed. The results of this paper can enrich the knowledge of the electron transport of the BNT and provide theoretical guidance for subsequent experimental study.     

Effect of a local perturbation in a fermionic ladder

We study the effect of a local external potential on a system of two parallel spin-polarized nanowires placed close to each other. For single-channel nanowires with repulsive interaction we find that transport properties of the system are highly sensitive to the transverse gradient of the perturbation: the asymmetric part completely reflects the electrons leading to vanishing conductance at zero temperature, while the flat potential remains transparent. We envisage a possible application of this unusual property in the sensitive measurement of local potential field gradients.     

Electron transport in gold nanowires: stable 1-, 2- and 3-dimensional atomic structures and noninteger conduction states

Experimental conductivity measurements made during highly stable tensile deformation of Au nanowires show a rich variety of behaviors, including noninteger quantum conductance plateaus, transitions, and slopes. Using tight binding conductance calculations on simulated nanowires previously deformed using density functional theory, we demonstrate that all of these phenomena arise from structural transitions between deeply metastable ordered atomic configurations that self-organize during tensile deformation.