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We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
The phonon Boltzmann transport equation (BTE) is a powerful tool for studying non-diffusive thermal transport. Here, we develop a new universal variational approach to solving the BTE that enables extraction of phonon mean free path (MFP)…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…
We apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We investigate the electronic transport behavior of Fano-Anderson (FA) systems, consisting of a one-dimensional finite backbone chain and an attached side-group of varying length. The tight-binding model within the non-equilibrium Green's…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
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…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…
We investigate the electric and thermoelectric transport coefficients of nanocomposites using the Non-Equilibrium Greens Function (NEGF) method, which can accurately capture the details of geometry and disorder in these structures. We…
At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In…
Flexible boundary condition methods couple an isolated defect to a harmonically responding medium through the bulk lattice Green's function; in the case of an interface, interfacial lattice Green's functions. We present a method to compute…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…