Simple models suffice for the single dot quantum shuttle

A quantum shuttle is an archetypical nanoelectromechanical device, where the mechanical degree of freedom is quantized. Using a full-scale numerical solution of the generalized master equation describing the shuttle, we have recently shown [Novotn\'{y} {\it et al.}, Phys. Rev. Lett. {\bf 92}, 248302 (2004)] that for certain limits of the shuttle parameters one can distinguish three distinct charge transport mechanisms: (i) an incoherent tunneling regime, (ii) a shuttling regime, where the charge transport is synchronous with the mechanical motion, and (iii) a coexistence regime, where the device switches between the tunneling and shuttling regimes. While a study of the cross-over between these three regimes requires the full numerics, we show here that by identifying the appropriate time-scales it is possible to derive vastly simpler equations for each of the three regimes. The simplified equations allow a clear physical interpretation, are easily solved, and are in good agreement with the full numerics in their respective domains of validity.Comment: 23 pages, 14 figures, invited paper for the Focus issue of the New Journal of Physics on Nano-electromechanical system

Inelastic scattering and local heating in atomic gold wires

We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two different values of strain, and present results for nonlinear differential conductance vs. device bias. Our theory is in quantitative agreement with experimental results, and explains the experimentally observed mode selectivity. We also identify the signatures of phonon heating.Comment: 4 pages, 3 figures; minor changes, updated figures, final version published in Phys. Rev. Let

Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides

Intervalley scattering by atomic defects in monolayer transition metal dichalcogenides (TDMs; MX2) presents a serious obstacle for applications exploiting their unique valley-contrasting properties. Here, we show that the symmetry of the atomic defects can give rise to an unconventional protection mechanism against intervalley scattering in monolayer TMDs. The predicted defect-dependent selection rules for intervalley scattering can be verified via Fourier transform scanning tunneling spectroscopy (FT-STS), and provide a unique identification of, e.g., atomic vacancy defects (M vs X). Our findings put the absence of the intervalley FT-STS peak in recent experiments in a different perspective.Comment: 7 pages, 4 figures + supplementary. Published versio

Atomic carbon chains as spin-transmitters: an \textit{Ab initio} transport study

An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin {\it et al.}, Phys. Rev. Lett. {\bf 102}, 205501 (2009). We present {\it ab initio} results for the electron transport properties of such chains and demonstrate complete spin-polarization of the transmission in large energy ranges. The effect is due to the spin-polarized zig-zag edge terminating each graphene flake causing a spin-splitting of the graphene $\pi_z$ bands, and the chain states. Transmission occurs when the graphene $\pi$-states resonate with similar states in the strongly hybridized edges and chain. This effect should in general hold for any $\pi$-conjugated molecules bridging the zig-zag edges of graphene electrodes. The polarization of the transmission can be controlled by chemically or mechanically modifying the molecule, or by applying an electrical gate

Bubbles in graphene - a computational study

Strain-induced deformations in graphene are predicted to give rise to large pseudomagnetic fields. We examine theoretically the case of gas-inflated bubbles to determine whether signatures of such fields are present in the local density of states. Sharp-edged bubbles are found to induce Friedel-type oscillations which can envelope pseudo-Landau level features in certain regions of the bubble. However, bubbles which minimise interference effects are also unsuitable for pseudo-Landau level formation due to more spatially varying field profiles.Comment: Submitted to Edison1

Surface decorated silicon nanowires: a route to high-ZT thermoelectrics

Based on atomistic calculations of electron and phonon transport, we propose to use surface decorated Silicon nanowires (SiNWs) for thermoelectric applications. Two examples of surface decorations are studied to illustrate the underlying deas: Nanotrees and alkyl functionalized SiNWs. For both systems we find, (i) that the phonon conductance is significantly reduced compared to the electronic conductance leading to high thermoelectric figure of merit, $ZT$, and (ii) for ultra-thin wires surface decoration leads to significantly better performance than surface disorder.Comment: Accepted for PR

Quantum theory of shuttling instability in a movable quantum dot array

We study the shuttling instability in an array of three quantum dots the central one of which is movable. We extend the results by Armour and MacKinnon on this problem to a broader parameter regime. The results obtained by an efficient numerical method are interpreted directly using the Wigner distributions. We emphasize that the instability should be viewed as a crossover phenomenon rather than a clear-cut transition.Comment: 4 pages, 2 figures, presented at HCIS-13, Modena, July 200

Patched Green's function techniques for two dimensional systems: Electronic behaviour of bubbles and perforations in graphene

We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy terms which encode the information of the extended parts of the system. The calculation scheme uses a combination of analytic expressions for the Green's function of infinite pristine systems and an adaptive recursive Green's function technique for the patches. The method allows for an efficient calculation of both local electronic and transport properties, as well as the inclusion of multiple probes in arbitrary geometries embedded in extended samples. We apply the Patched Green's function method to evaluate the local densities of states and transmission properties of graphene systems with two kinds of deviations from the pristine structure: bubbles and perforations with characteristic dimensions of the order of 10-25 nm, i.e. including hundreds of thousands of atoms. The strain field induced by a bubble is treated beyond an effective Dirac model, and we demonstrate the existence of both Friedel-type oscillations arising from the edges of the bubble, as well as pseudo-Landau levels related to the pseudomagnetic field induced by the nonuniform strain. Secondly, we compute the transport properties of a large perforation with atomic positions extracted from a TEM image, and show that current vortices may form near the zigzag segments of the perforation

Optical properties of graphene antidot lattices

Undoped graphene is semi-metallic and thus not suitable for many electronic and optoelectronic applications requiring gapped semiconductor materials. However, a periodic array of holes (antidot lattice) renders graphene semiconducting with a controllable band gap. Using atomistic modelling, we demonstrate that this artificial nanomaterial is a dipole-allowed direct gap semiconductor with a very pronounced optical absorption edge. Hence, optical infrared spectroscopy should be an ideal probe of the electronic structure. To address realistic experimental situations, we include effects due to disorder and the presence of a substrate in the analysis.Comment: 11 pages, 9 figures, accepted for publication in Phys. Rev.

Numerical studies of tunneling in a nonharmonic time-dependent potential

Azbel' has recently carried out a WKB-analysis of the effects of a nonharmonic time-dependent perturbation embedded in an opaque potential barrier. He suggests the existence of three different transmission regimes: direct tunneling, activation assisted tunneling, and elevator resonant activation. We address the same problem with a numerical technique, and find qualitative agreement with Azbel's picture.Comment: LaTeX document, 15 pages. 4 figures (Fig. 2 comes in 7 pages) in postscript appended to the LaTeX documen