We consider models of quasi-1-d, planar atomic wires consisting of several, laterally coupled rows of atoms, with mutually non-interacting electrons. This electronic wire system is coupled to phonons, corresponding, e.g., to some substrate. We aim at computing diffusion coefficients in dependence on the wire widths and the lateral coupling. To this end we firstly construct a numerically manageable linear collision term for the dynamics of the electronic occupation numbers by following a certain projection operator approach. By means of this collision term we set up a linear Boltzmann equation. A formula for extracting diffusion coefficients from such Boltzmann equations is given. We find in the regime of a few atomic rows and intermediate lateral coupling a significant and non-trivial dependence of the diffusion coefficient on both, the width and the lateral coupling. These results, in principle, suggest the possible applicability of such atomic wires as electronic devices, such as, e.g., switches.
We demonstrate how to build a vibrating wire resonator for phonon excitation in liquid helium. The resonator is designed as a nanoscopic mechanically flexible beam machined out of a semiconductor/metal-hybrid. Quenching of the mechanical resonance around 100 MHz by phonon excitation in liquid ^4He at 4.2 K is shown. First measurements operating the nano-resonator in a dilution of ^3He/^4He at 30 mK are presented.
The effect of electron-optical phonon interaction on the hydrogenic impurity binding energy in a cylindrical quantum wire is studied. By using Landau and Pekar variational method, the hamiltonian is separated into two parts which contain phonon variable and electron variable respectively. A perturbative-variational technique is then employed to construct the trial wavefunction for the electron part. The effect of confined electron-optical phonon interaction on the binding energies of the ground state and an excited state are calculated as a function of wire radius. Both the electron-bulk optic…
The effect of electron-phonon interactions in the conductance through metallic atomic wires is theoretically analyzed. The proposed model allows to consider an atomic size region electrically and mechanically coupled to bulk electrodes. We show that under rather general conditions the features due to electron-phonon coupling are described by universal functions of the system transmission coefficients. It is predicted that the reduction of the conductance due to electron-phonon coupling which is observed close to perfect transmission should evolve into an enhancement at low transmission. This c…
Engineering of the cross-section shape and size of ultra-scaled Si nanowires (SiNWs) provides an attractive way for tuning their structural properties. The acoustic and optical phonon shifts of the free-standing circular, hexagonal, square and triangular SiNWs are calculated using a Modified Valence Force Field (MVFF) model. The acoustic phonon blue shift (acoustic hardening) and the optical phonon red shift (optical softening) show a strong dependence on the cross-section shape and size of the SiNWs. The triangular SiNWs have the least structural symmetry as revealed by the splitting of the d…
The coupled phonon-ripplon modes of the quasi-one-dimensional electron chain on the liquid helium sutface are studied. It is shown that the electron-ripplon coupling leads to the splitting of the collective modes of the wire with the appearance of low-frequency modes and high-frequency optical modes starting from threshold frequencies. The effective masses of an electron plus the associated dimple for low frequency modes are estimated and the values of the threshold frequencies are calculated. The results obtained can be used in experimental attempts to observe the phase transition of the elec…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on an atomic gold wire. Quantitative agreement between the full non-equilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including non-equilibrium heating and provide a co…
Freely suspended metallic single-wall carbon nanotubes (SWNTs) exhibit reduced current carrying ability compared to those lying on substrates, and striking negative differential conductance (NDC) at low electric fields. Theoretical analysis reveals significant self-heating effects including electron scattering by hot non-equilibrium optical phonons. Electron transport characteristics under strong self-heating are exploited for the first time to probe the thermal conductivity of individual SWNTs (~ 3600 Wm-1K-1 at T=300 K) up to ~700 K, and reveal a 1/T dependence expected for Umklapp phonon sc…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This model enables us to study the electronic and phononic transport on an equal footing. We derive the electrical and energy currents of the coupled electron-phonon system and the energy exchange between them. As an application, we study the heat dissipation in current carrying atomic junctions within the self-consistent Born approximation, which guarantees ene…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction patterns caused by these nano-architectured systems of the same order as the phonon wavelengths are similar to the ones predicted by a simple Fresnel-Kirchhoff integral, with a few differences due to the nature of the obstacle and the anisotropy of crystalline silicon. These findings give evidence of the wave nature of phonons, can help to a better comprehension o…
The acoustic phonon-mediated drag-contribution to the drag current created in the ballistic transport regime in a one-dimensional nanowire by phonons generated by a current-carrying ballistic channel in a nearby nanowire is calculated. The threshold of the phonon-mediated drag current with respect to bias or gate voltage is predicted.
Motivated by recent experiments [Science 355, 6330 (2017); Nat. Nanotechnol. 12, 430 (2017)], we present here an extensive theoretical analysis of the thermal conductance of atomic-size contacts made of three different metals, namely gold (Au), platinum (Pt) and aluminum (Al).
Phonon Casimir effect is the long-range interaction between impurities in condensed matter systems, mediated by vacuum fluctuations of the phonon field. For pairs of impurities, this interaction has been shown to follow a quasi-power law at zero-temperature and evolve into an exponentially decaying form as the temperature is increased. This work introduces an approach to deal with systems of more than two impurities, both at zero and finite temperatures.
The study of electron-phonon interaction as a prominent inelastic effect is of great importance. In the present work, we have studied the inelastic effects due to the first order electron-phonon interactions on electronic properties of mono-atomic periodic chain, using the exact diagonalization technique. Hence, only acoustic modes are considered. To avoid the approximate results arising from Keldysh formalism and on-site electron-phonon interaction assumption, we have used the Green's function technique together with Fröhlich Hamiltonian for the interaction part. Finally, as an example, we ap…
We study phonon-mediated damping of mechanical vibrations in a finite quantum-mechanical atomic-chain model. Our study is motivated by the quest to understand the quality factors (Q) of nanomechanical resonators and nanoelectromechanical systems (NEMS), as well as actual experiments with suspended atomic chains and molecular junctions. We consider a finite atomic chain which is coupled to a zero-temperature outer environment, modeled as two additional semi-infinite chains, thus inducing "clamping-losses". Weak coupling to the outer environment ensures that the clamping losses are small, and th…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are interpreted in terms of electron standing waves formed in the atomic wires due to interference of electron waves reflected at the ends of the atomic constrictions. We explore the influence of the chemistry of the atomic wire-metal contact interfaces on these standing waves and the associated transport resonances by considering two types of atomic wires: gold w…
We study backaction effects of phonon heating due to tunneling electrons on the current noise in atomic-sized junctions. Deriving a generalized kinetic approximation within the extended Keldysh Green's functions technique, we demonstrate the existence of a characteristic backaction contribution to the noise in case of low external phonon damping. We provide a physically intuitive interpretation of this contribution at large voltage in terms of slow fluctuations of the phonon occupation, and show that it generally gives a significant correction to the noise above the phonon emission threshold.
We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom arrays can completely reflect phonons at the frequency prescribed by masses and interaction forces. We emphasize the predominant role of the second phonon path and destructive interference in the origin of the total phonon reflection and thermal conductance reduction in comparison with the Fano-resonance concept. The random defect distribution in the plane and …
We report first-principles calculations of current-induced forces in Si atomic wires as a function of bias and wire length. We find that these forces are strongly nonlinear as a function of bias due to the competition between the force originating from the scattering states and the force due to bound states. We also find that the average force in the wire is larger the shorter the wire, suggesting that atomic wires are more difficult to break under current flow with increasing length. The last finding is in agreement with recent experimental data.
Interaction between electron and acoustic phonon in an in-plane magnetic field induced gapped quantum wire with Rashba spin-orbit interaction is studied. We calculate acoustic phonon limited resistivity ($ρ$) and phonon-drag thermopower ($S_g$) due to two well known mechanisms of electron-phonon interaction namely, deformation potential (DP) and piezoelectric (PE) scattering. In the so called Bloch-Gruneisen temperature limit both $ρ$ and $S_g$ depend on temperature ($T$) in a power law fashion i.e. $ρ$ or $S_g\sim T^{ν_T}$. For resistivity, $ν_T$ takes the value $5$ and $3$ due to DP and PE s…
Interface phonon modes that are generated by several atomic layers at the heterointerface play a major role in the interface thermal conductance for nanoscale high-power devices such as nitride-based high-electron-mobility transistors and light emitting diodes. Here we measure the local phonon spectra across AlN/Si and AlN/Al interfaces using atomically resolved vibrational electron energy-loss spectroscopy in a scanning transmission electron microscope. At the AlN/Si interface, we observe various localized phonon modes, of which the extended and interfacial modes act as bridges to connect the…
We present a generic grand-canonical theory for the Peierls transition in atomic wires deposited on semiconducting substrates such as In/Si(111) using a mean-field solution of the one-dimensional Su-Schrieffer-Heeger model. We show that this simple low-energy effective model for atomic wires can explain naturally the occurrence of a first-order Peierls transition between a uniform metallic phase at high-temperature and a dimerized insulating phase at low temperature as well as the existence of a metastable uniform state below the critical temperature.
Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H$_2$ dissociation on a gold atomic wire and the electronic current supported by the gold wire. The simulations reveal that for biases below the stability threshold of the wire, the minimum-energy path for H$_2$ dissociation is not affected. However, the electronic current presents a dramatic drop when the molecule initiates its dissociation. This current drop is traced back to quantum interference between electron paths when the molecule starts interacting with th…
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an $sp$-$sp^2$ hybrid carbon nanostructure that has recently seen significant experimental advances in its synthesis. We find that the lattice thermal conductance anomalously increases with tensile strain for the even-numbered carbon chains that adopt the alternating bond-length polyyne configuration. On the other hand, in the odd-numbered carbon chain cases, which assume the equal bond-length cumulene configuration, phonon conductan…
The renormalization-decimation method is used to study the transmittivity of atomic wires, with one or more side branches attached at multiple sites. The rescaling process reduces all the branches, attached at an atomic site, to an equivalent impurity, from which the transmission probability can be calculated using the Lippmann-Schwinger equation. Numerical results show that the subsequent T(E) curves, where particular attention is paid to the numbers and locations of resonances and anti-resonances, are highly sensitive to the values of each system's key parameters. These findings provide insi…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying diameters, from the quantum dot superlattice regime to the quantum well superlattice regime. Scattering processes due to electron-phonon couplings, phonon anharmonicity, charged impurities, surface and interface roughness and alloy disorder are included on a microscopic basis. Elastic scattering mechanisms are treated in a partial coherent way beyond the self-c…
Optical and transport properties of doped monolayer semiconductors are dominated by trions, which are three-particle compounds formed by two electrons and one hole or vice versa. In this work, we investigate the trion-phonon interaction on a microscopic footing and apply our model to the exemplary case of a molybdenum diselenide (MoSe2) monolayer. We determine the trion series of states and their internal quantum structure by solving the trion Schrödinger equation. Transforming the system into a trion basis and solving equations of motion, including the trion-phonon interaction within the seco…
We have studied how the lateral interaction affects the electric conductance, the second-order current correlation (shot noise), and the third-order one (skewness) of a pair of parallel Al atomic wires. The field operator of wave function is introduced to calculate the current-current correlations. The corresponding wave functions are self-consistently obtained by iteration according to the Lippmann-Schwinger First-principles calculation. The results show that when the distance between two wires is sufficiently small, the bonding interaction near the Fermi level will induce a spatial delocaliz…
We demonstrate using scanning tunneling microscopy and spectroscopy the electron quantization within metallic Au atomic wires self-assembled on a Si(111) surface and segmented by adatom impurities. The local electronic states of wire segments with a length up to 10 nm are investigated as terminated by two neighboring Si adatoms. One dimensional (1D) quantum well states are well resolved by their spatial distributions and the inverse-length-square dependence in their energies. The quantization also results in the quantum oscillation of the conductance at the Fermi level. These results deny the …
We propose a mixed analytical-ab-initio method for the accurate calculation of the conductance in monovalent atomic wires. The method relies on the most general formula for ballistic transport through a monovalent wire, whose parameters can be determined from first-principles calculations. Our central result is the demonstration of the highly non-universal behavior of the conductance, which depends on the fine details of the contacts to the leads. We are therefore able to reconcile a large number of the apparently contradictory results that have recently appeared in the literature.
Dynamical effects of non-conservative forces in long, defect free atomic wires are investigated. Current flow through these wires is simulated and we find that during the initial transient, the kinetic energies of the ions are contained in a small number of phonon modes, closely clustered in frequency. These phonon modes correspond to the waterwheel modes determined from preliminary static calculations. The static calculations allow one to predict the appearance of non-conservative effects in advance of the more expensive real-time simulations. The ion kinetic energy redistributes across the b…
In a previous paper [J.-M. Bischoff and E. Jeckelmann, Phys. Rev. B 96, 195111 (2017)] we introduced a density-matrix renormalization group method for calculating the linear conductance of one-dimensional correlated quantum systems and demonstrated it on homogeneous spinless fermion chains with impurities. Here we present extensions of this method to inhomogeneous systems, models with phonons, and the spin conductance of electronic models. The method is applied to a spinless fermion wire-lead model, the homogeneous spinless Holstein model, and the Hubbard model. Its capabilities are demonstrat…
In this study, we propose a recursive approach to study the transport properties of atomic wires. It is based upon a real-space block-recursion technique with Landauer's formula being used to express the conductance as a scattering problem. To illustrate the method, we have applied it on a model system described by a single band tight-binding Hamiltonian. Results of our calculation therefore may be compared with the reported results on Na-atom wire. Upon tuning the tight-binding parameters, we can distinctly identify the controlling parameters responsible to decide the width as well as the pha…
We present series of first-principles calculations for both pure and hydrogen contaminated gold wire systems in order to investigate how such impurities can be detected. We show how a single H atom or a single H2 molecule in an atomic gold wire will affect forces and Au-Au atom distances under elongation. We further determine the corresponding evolution of the low-bias conductance as well as the inelastic contributions from vibrations. Our results indicate that the conductance of gold wires is only slightly reduced from the conductance quantum G0=2e^2/h by the presence of a single hydrogen imp…
We investigate in atomic scale the electronic phase separation occurring in the well known quasi 1D charge-density wave (CDW) phase of the In atomic wire array on a Si(111) surface. The characteristic atomic scale defects, originated from excess In atoms, are found to be actively involved in the formation of the phase boundary between the metallic and the CDW phases by extensive analysis of scanning tunneling microscopy images at various temperatures. These particular defects flip the phase of the quasi 1D CDW to impose strong local constraints in the CDW correlation. We show that such local c…
There is great interest in the development of novel nanomachines that use charge, spin, or energy transport, to enable new sensors with unprecedented measurement capabilities. Electrical and thermal transport in these mesoscopic systems typically involves wave propagation through a nanoscale geometry such as a quantum wire. In this paper we present a general theoretical technique to describe wave propagation through a curved wire of uniform cross-section and lying in a plane, but of otherwise arbitrary shape. The method consists of (i) introducing a local orthogonal coordinate system, the arcl…
We investigate the role of local heating and forces on ions in the stability of current-carrying aluminum wires. We find that heating increases with wire length due to a red shift of the frequency spectrum. Nevertheless, the local temperature of the wire is relatively low for a wide range of biases provided good thermal contact exists between the wire and the bulk electrodes. On the contrary, current-induced forces increase substantially as a function of bias and reach bond-breaking values at about 1 V. These results suggest that local heating promotes low-bias instabilities if dissipation int…
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.
We report measurements of the bias dependence of the Fano factor in ensembles of atomic-scale Au junctions at 77 K. Previous measurements of shot noise at room temperature and low biases have found good agreement of the Fano factor with the expectations of the Landauer- Büttiker formalism, while enhanced Fano factors have been observed at biases of hundreds of mV [R. Chen et al., Sci. Rep. 4, 4221 (2014)]. We find even stronger enhancement of shot noise at 77 K with an "excess" Fano factor up to ten times the low bias value. We discuss the observed ensemble Fano factor bias dependence in terms…
Suspended single-walled carbon nanotube devices comprised of high quality electrical contacts and two electrostatic gates per device are obtained. Compared to nanotubes pinned on substrates, the suspended devices exhibit little hysteresis related to environmental factors and manifest as cleaner Fabry-Perot interferometers or single electron transistors. The high-field saturation currents in suspended nanotubes related to optical phonon or zone boundary phonon scattering are significantly lower due to the lack of efficient heat sinking. The multiple gate design may also facilitate future invest…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the numerical implementation which involves an iterative scheme to solve a set of coupled non-linear equations for the electronic Green's functions and the self-energies due to vibrations. To illustrate our method, we apply it to a one-dimensional single-orbital tight-binding description of the conducting electrons in atomic gold wires, and show that this simple mo…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface disorder is modeled by including surface silicon vacancies. It is shown that the average phonon- and electron transmissions through long SiNWs containing many vacancies can be accurately estimated from the scattering properties of the isolated vacancies using a recently proposed averaging method [Phys. Rev. Lett. 99, 076803 (2007)]. We apply this averaging meth…
The effect of geometrical confinement, atomic position and orientation of Silicon nanowires (SiNWs) on their thermal properties are investigated using the phonon dispersion obtained using a Modified Valence Force Field (MVFF) model. The specific heat ($C_{v}$) and the ballistic thermal conductance ($κ^{bal}_{l}$) shows anisotropic variation with changing cross-section shape and size of the SiNWs. The $C_{v}$ increases with decreasing cross-section size for all the wires. The triangular wires show the largest $C_{v}$ due to their highest surface-to-volume ratio. The square wires with [110] orie…
In this paper, we study the conductance and shot noise in transport through a multi-site system in a two terminal configuration. The dependence of the transport on the number of atoms in the atomic wire is investigated using a tight-binding Hamiltonian and the nonequilibrium Green's function method. In addition to reproducing the even-odd behavior in the transmission probability at the Fermi energy or the linear response conductance in the normal-atomic wire-normal metallic(NAN) junctions, we find the following: (i) The shot noise is larger in the even-numbered atomic wire than in the odd-numb…
We investigate the effects of electron and acoustic-phonon confinement on the low-field electron mobility of thin square silicon nanowires (SiNWs) that are surrounded by SiO$_2$ and gated. We employ a self-consistent Poisson-Schrödinger-Monte Carlo solver that accounts for scattering due to acoustic phonons (confined and bulk), intervalley phonons, and the Si/SiO$_2$ surface roughness. The wires considered have cross sections between 3 $\times$ 3 nm$^2$ and 8 $\times$ 8 nm$^2$. For larger wires, as expected, the dependence of the mobility on the transverse field from the gate is pronounced. At…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic configurations and to simultaneously determine the phononic thermal conductance. Combining the approach with established electronic structure calculations based on a tight-binding parameterization allows us to calculate in addition charge transport properties of each contact geometry within the Landauer-Büttiker formalism. The method is computationally fast enough to …
Phononless plasmon assisted thermally activated transport through a long disordered array of finite length quantum wires is investigated analytically. Generically strong electron plasmon interaction in quantum wires results in a qualitative change of the temperature dependence of thermally activated resistance in comparison to phonon assisted transport. At high temperatures, the thermally activated resistance is determined by the Luttinger liquid interaction parameter of the wires.
We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal transport occurs under conditions away from local equilibrium with low-frequency phonons experiencing a higher thermal gradient than high-frequency ones. This results in a size-dependent increase in the effective thermal conductivity of the wire with decreasing vibrational frequencies of the contacts. The interfacial resistivity when heat flows from the wire…
We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present program provides a very useful tool for the phonon dispersion and vibration mode analysis of surface reconstructions, atomic point defects, alloys and glasses.
We have studied thermal gradients in thin Cu and AlMn wires, both experimentally and theoretically. In the experiments, the wires were Joule heated non-uniformly at sub-Kelvin temperatures, and the resulting temperature gradients were measured using normal metal-insulator-superconducting tunnel junctions. The data clearly shows that even in reasonably well conducting thin wires with a short ($\sim 10 μ$m) non-heated portion, significant temperature differences can form. In most cases, the measurements agree well with a model which includes electron-phonon interaction and electronic thermal con…
At submonolayer coverage, Mn forms atomic wires on the Si(001) surface oriented perpendicular to the underlying Si dimer rows. While many other elements form symmetric dimer wires at room temperature, we show that Mn wires have an asymmetric appearance and pin the Si dimers nearby. We find that an atomic configuration with a Mn trimer unit cell can explain these observations due to the interplay between the Si dimer buckling phase near the wire and the orientation of the Mn trimer. We study the resulting four wire configurations in detail using high-resolution scanning tunneling microscopy (ST…
Atomic-scale tunable phonon transport at tailored grain boundaries and Their Impact on Thermal Conductivity
University of California, Irvine（加州大学尔湾分校）；University of California, Santa Barbara（加州大学圣塔芭芭拉分校）；Irvine Materials Research Institute, University of California-Irvine（加州大学尔湾分校欧文材料研究所）；University of California, San Diego（加州大学圣迭戈分校）
