Related papers: A theoretical model for single molecule incoherent…
The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO)…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Motivated by recent experiments on electric transport through single molecules and quantum dots, we investigate a model for transport that allows for significant coupling between the electrons and a boson mode isolated on the molecule or…
Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular density-functional perturbation theory, provide a way to study…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
The Hilbert-Huang transform (HHT) consists of empirical mode decomposition (EMD), which is a template-free method that represents the combination of different intrinsic modes on a time-frequency map (i.e., the Hilbert spectrum). The…
We present the detailed treatment of dissipative quantum transport in carbon nanotube field-effect transistors (CNTFETs) using the non-equilibrium Green's function formalism. The effect of phonon scattering on the device characteristics of…
We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…
In this work we report the results of theoretical analysis of the effect of thermal environment on the thermoelectric efficiency of molecular junctions. The environment is represented by two thermal phonon baths associated with the…
In the framework of the many-electron s-d exchange model and Hubbard model, self-consistent equations are derived for the one-particle retarded Green's function in the many-electron Hubbard X-operator representation. We analyze the general…
Here we present a theoretical analysis of the effect of inelastic electron scattering on spin-dependent transport characteristics (conductance, current-voltage dependence, magnetoresistance, shot noise spectrum, Fano factor) for magnetic…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
Three models for nonlocal electron thermal transport are here compared against Vlasov-Fokker-Planck (VFP) codes to assess their accuracy in situations relevant to both inertial fusion hohlraums and tokamak scrape-off layers. The models…
Recent advances in increasing the spectroscopic energy resolution in scanning tunneling microscopy (STM) have been achieved by integrating electron spin resonance (ESR) with STM. Here, we demonstrate the design and performance of a…
A scanning tunneling microscope (STM) can do more than atomic imaging and manipulation. Its tunneling current can also be used for the excitation of light, converting electron energy to photon energy. STM based single-molecule…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
Based on a no-equilibrium STM model, we study Kondo resonance on a surface by self-consistent calculations. The shapes of tunneling spectra are dependent on the energy range of tunneling electrons. Our results show that both energy-cutoff…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…