Related papers: Electron-phonon scattering from Green's function t…
The non equilibrium Green function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so called self-consistent Born…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
We have investigated the effect on phonon energy transport in mesoscopic systems and the reduction in the thermal conductance in the quantum limit due to phonon scattering by surface roughness using full 3-dimensional elasticity theory for…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
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 theoretically study the acoustic phonon limited mobility in n-doped two-dimensional MoS2 for temperatures T < 100 K and high carrier densities using the Boltzmann equation and first-principles calculations of the acoustic electron-phonon…
We present a technique for an exact solution of the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. This renders unnecessary an uncontrolled approximation that has…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…
A many-body Green's function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonance spectroscopy and applied to investigate the coupling between…
Here we study the effect of decoherence on elastic and polaronic transport via discrete quantum states. The calculations are performed with the help of nonperturbative computational scheme, based on the Green's function theory within the…
We have investigated the main scattering mechanisms affecting mobility in graphene nanoribbons using detailed atomistic simulations. We have considered carrier scattering due to acoustic and optical phonons, edge roughness, single defects,…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
We provide a theoretical framework for the prediction and interpretation of momentum dependent phonon spectra due to coherent inelastic scattering of electrons. We complete the approach with first principles lattice dynamics using periodic…
The nonequilibrium total dielectric function lends itself to a simple and general method for calculating the inelastic collision term in the electron Boltzmann equation for scattering from a coupled mode system. Useful applications include…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We calculate the electronic transport properties of a system which is irradiated by a homogeneous microwave field. Within a Boltzmann equation approach, a general expression for the conductivity tensor is derived and evaluated for a quasi…
Present calculations of electrical transport properties of materials require evaluations of electron-phonon coupling constants on dense predefined grids of electron and phonon momenta and performing the sums over these momenta. In this…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…