We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to follow the electron density and the energy minimization determines the shape of the system. However, we restrict the shape of the wires by assuming rotational invariance about the wire axis. First we study the stability of infinite wires and show that the quantum mechanical shell-structure stabilizes the uniform cylindrical geometry at given magic radii. Next, we focus on finite nanowires supported by leads modeled by freezing the shape of a uniform wire outside the constriction volume. We calculate the conductance during the elongation process using the adiabatic approximation and the WKB transmission formula. We also observe the correlated oscillations of the elongation force. In different stages of the elongation process two kinds of electronic structures appear: one with extended states throughout the wire and one with an atom-cluster like unit in the constriction and with well localized states. We discuss the origin of these structures.
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J. Phys. Chem. B 101, 5780 (1997)] to wires containing a variable shaped constricted region. The energetics of the wire (sodium) as a function of the length of the volume conserving, adiabatically shaped constriction leads to formation of self selecting magic wire configurations. The variations in the energy result in oscillations in the force required to elongat…
In this paper, we focus on the performance of a nanowire Field Effect Transistor (FET) in the Ultimate Quantum Capacitance Limit (UQCL) (where only one subband is occupied) in the presence of interface traps ($D_{it}$), parasitic capacitance ($C_L$) and source/drain series resistance ($R_{s,d}$) using a ballistic transport model and compare the performance with its Classical Capacitance Limit (CCL) counterpart. We discuss four different aspects relevant to the present scenario, namely, (i) gate voltage dependent capacitance, (ii) saturation of the drain current, (iii) the subthreshold slope an…
Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3 clusters, we find that the energetics of the wire as a function of its radius (transverse reduced dimension) leads to formation of self-selecting magic wire configurations (MWC's, i.e., discrete sequence of wire radii with enhanced stability), originating from quantization of the electronic spectrum, namely formation of subbands which are the analogs of electr…
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be efficiently treated within electronic structure simulation methods and will be among the most important functional blocks of future nanoelectronic devices. Firstly, we review the structural properties of silicon nanowires, emphasizing the close connection between the growth orientation, the cross-section and the bounding facets. Secondly, we discuss the electronic…
Using a one-dimensional jellium model and standard beam theory we calculate the spring constant of a vibrating nanowire cantilever. By using the asymptotic energy eigenvalues of the standing electron waves over the nanometer-sized cross-section area, the change in the grand canonical potential is calculated and hence the force and the spring constant. As the wire is bent more electron states fits in its cross section. This has an impact on the spring"constant" which oscillates slightly with the bending of the wire. In this way we obtain an amplitude-dependent resonance frequency of the oscilla…
Nanowires have been considered for a number of applications in nanometrology. In such a context, we have explored the possibility of using ultrathin twisted nanowires as torsion nanobalances to probe forces and torques at molecular level with high precision, a nanoscale system analogous to the Coulomb's torsion balance electrometer. In order to achieve this goal, we performed a first principles investigation on the structural and electronic properties of twisted silicon nanowires, in their pristine and hydrogenated forms. The results indicated that wires with pentagonal and hexagonal cross sec…
Superconductors hosting long-sought excitations called Majorana fermions may be ultimately used as qubits of fault-tolerant topological quantum computers. A crucial challenge toward the topological quantum computer is to implement quantum operation of nearly degenerate quantum states as a dynamical process of Majorana fermions. In this paper, we investigate the braiding dynamics of Majorana fermions on superconducting nanowires. In a finite size system, a non- adiabatic dynamical process dominates the non-Abelian braiding that operates qubits of Majorana fermions. Our simulations clarify how q…
The ultimate sensitivities achieved in force or mass sensing are limited by the employed nanomechanical probes thermal noise. Its proper understanding is critical for ultimate operation and any deviation from the underlying fluctuation dissipation theorem should be carefully inspected. Here we investigate an ultrasensitive vectorial force-field sensor, a singly clamped nanowire oscillating along two quasi frequency degenerated transverse directions. Immersing the nanowire in a non-conservative optical force field causes dramatic modifications of its thermal noise and driven dynamics. In region…
We present a novel technique for the manipulation of the energy spectrum of hard-wall InAs/InP nanowire quantum dots. By using two local gate electrodes, we induce a strong electric dipole moment on the dot and demonstrate the controlled modification of its electronic orbitals. Our approach allows us to dramatically enhance the single-particle energy spacing between the first two quantum levels in the dot and thus to increment the working temperature of our InAs/InP single-electron transistors. Our devices display a very robust modulation of the conductance even at liquid nitrogen temperature,…
We report results of investigation of the current-carrying capacity of nanowires made from the quasi-1D van der Waals metal tantalum triselenide capped with quasi-2D boron nitride. The chemical vapor transport method followed by chemical and mechanical exfoliation were used to fabricate mm-long TaSe3 wires with lateral dimensions in the 20 to 70 nm range. Electrical measurements establish that TaSe3/h-BN nanowire heterostructures have a breakdown current density exceeding 10 MA/cm2 - an order-of-magnitude higher than that in copper. Some devices exhibited an intriguing step-like breakdown, whi…
The appearance of "magic" heights of Pb islands grown on Cu(111) is studied by self-consistent electronic structure calculations. The Cu(111) substrate is modeled with a one-dimensional pseudopotential reproducing the essential features, i.e. the band gap and the work function, of the Cu band structure in the [111] direction. Pb islands are presented as stabilized jellium overlayers. The experimental eigenenergies of the quantum well states confined in the Pb overlayer are well reproduced. The total energy oscillates as a continuous function of the overlayer thickness reflecting the electronic…
We report results of investigation of the low-frequency electronic excess noise in quasi-1D nanowires of TaSe3 capped with quasi-2D h-BN layers. Semi-metallic TaSe3 is a quasi-1D van der Waals material with exceptionally high breakdown current density. It was found that TaSe3 nanowires have lower levels of the normalized noise spectral density, compared to carbon nanotubes and graphene. The temperature-dependent measurements revealed that the low-frequency electronic 1/f noise becomes the 1/f^2-type as temperature increases to about 400 K, suggesting the onset of electromigration (f is the fre…
The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental roles on limiting the ultimate performance and reliability of miniaturized devices. A good understanding and a meaningful control of the defect kinetics then become fundamental and urgent issues. Here we report observations of thermally activated atomic defect motion as well as nanocrystalline defect motion through electrical noise processes in metallic RuO$_…
Extreme nanowires (ENs) represent the ultimate class of crystals: They are the smallest possible periodic materials. With atom-wide motifs repeated in one dimension (1D), they offer a privileged perspective into the Physics and Chemistry of low-dimensional systems. Single-walled carbon nanotubes (SWCNTs) provide ideal environments for the creation of such materials. Here we present a comprehensive study of Te ENs encapsulated inside ultra- narrow SWCNTs with diameters between 0.7 nm and 1.1 nm. We combine state-of-the-art imaging techniques and 1D-adapted ab initio structure prediction to trea…
The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence electron energy-loss spectroscopy (VEELS) in the transmission electron microscope (TEM) provides the possibility of measuring this property of semiconductors with high spatial resolution. However, it still represents a challenge for narrow-bandgap semiconductors, since an electron beam with low energy spread is required. Here we demonstrate that by means of…
We report on a detailed study of the intensity dependent optical properties of individual GaN/AlN Quantum Disks (QDisks) embedded into GaN nanowires (NW). The structural and optical properties of the QDisks were probed by high spatial resolution cathodoluminescence (CL) in a scanning transmission electron microscope (STEM). By exciting the QDisks with a nanometric electron beam at currents spanning over 3 orders of magnitude, strong non-linearities (energy shifts) in the light emission are observed. In particular, we find that the amount of energy shift depends on the emission rate and on the …
Cutting-edge research in the band engineering of nanowires at the ultimate fine scale is related to the minimum scale of a nanowire-based device. The fundamental issue at the subnanometre scale is whether angle-resolved photoemission spectroscopy (ARPES) can be used to directly measure the momentum-resolved electronic structure of a single wire because of the difficulty associated with assembling single wire into an ordered array for such measurements. Here, we demonstrated that the one-dimensional (1D) confinement of electrons, which are transferred from external dopants, within a single subn…
