Related papers: Electron-phonon scattering from Green's function t…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
Carrier mobility in bulk semiconductors is typically governed by electron-phonon (e-ph) scattering. In nanostructures, spatial confinement can lead to significant surface scattering, lowering mobility and breaking the spatial homogeneity…
We prove that a diagrammatic evaluation of the Kubo formula for the electronic transport conductivity due the exchange of bosonic excitations, in the usual conserving ladder approximation, yields a result consistent with the Boltzmann…
We present a method for computing angle-resolved electron-energy-loss and gain spectroscopies for phonon and magnon excitations in transmission electron microscopy. Fractional scattering intensities are derived from the…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
We demonstrate the key role of phonon occupation in limiting the high-field ballistic transport in metallic carbon nanotubes. In particular, we provide a simple analytic formula for the electron transport scattering length, that we validate…
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann Transport Equation (BTE). Despite its widespread use, the…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
We calculate an electron-phonon scattering and intrinsic transport properties of black phosphorus monolayer using tight-binding and Boltzmann treatments as a function of temperature, carrier density, and electric field. The low-field…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
We present a rigorous solution of the Boltzmann equation for the electron-phonon scattering problem in three spatial dimensions in the limit of low temperatures. The different temperature scaling of the various scattering rates turns the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
A formalism for incorporating electron-phonon scattering into the nonequilibrium Green's function (NEGF) framework that is applicable to planar MOSFETs is presented. Restructuring the NEGF equations in terms of approximate summation of…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…