Related papers: First-principles transport calculation method base…
A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…
The basis of this work is the first full application of the Poisson-Wiseman-Anderson method of `matched expansions' to compute the self-force acting on a point particle moving in a curved spacetime. The method employs two expansions for the…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
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…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
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…
High-doping induced Urbach tails and band gap narrowing play a significant role in determining the performance of tunneling devices and optoelectronic devices such as tunnel field-effect transistors (TFETs), Esaki diodes and light-emitting…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
Quantum cascade lasers can be modeled within a hierarchy of different approaches: Standard rate equations for the electron densities in the levels, semiclassical Boltzmann equation for the microscopic distribution functions, and quantum…
A microscopic theory of the transport properties of quantum point contacts giving a unified description of the normal conductor- superconductor (N-S) and superconductor-superconductor (S-S) cases is presented. It is based on a model…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Zigzag phosphorene nanoribbons have quasi-flat band edge modes entirely detached from the bulk states. We analytically study the electronic transport through such edge states in the presence of a localized defect for semi-infinite and…
Gain in current-driven semiconductor heterostructure devices is calculated within the theory of nonequilibrium Green functions. In order to treat the nonequilibrium distribution self-consistently the full two-time structure of the theory is…
A classical problem in acoustic (and electromagnetic) scattering concerns the evaluation of the Green's function for the Helmholtz equation subject to impedance boundary conditions on a half-space. The two principal approaches used for…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
We study the electronic transport through uniformly bent carbon nanotubes. For this purpose, we describe the nanotube with the tight-binding model and calculate the local current flow by employing non-equilibrium Green's functions (NEGF) in…
We calculate the spin transport of hydrogenated graphene using the Landauer-B\"uttiker formalism with a spin-dependent tight-binding Hamiltonian. The advantages of using this method is that it simultaneously gives information on sheet…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…