Related papers: Inelastic transport theory from first-principles: …
We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab-initio methodology based on linear combinations of atomic orbitals. We show how the typical problem of an underestimated…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the…
The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain,…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
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 transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…
We study electron transport in nanojunctions in which an electron on a quantum dot or a molecule is interacting with an N-state local impurity, a harmonic ("Holstein") mode, or a two-state system ("spin"). These two models, the…
Introduction (2) Experimental background: Test beds (8) Theoretical approaches: A microscopic model(10) The electron-phonon coupling(14)Time and energy scales(15) Theoretical methods(19)Numerical calculations(28) Incoherent vs. coherent…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
In the past decade, a new research frontier emerges at the interface between physics and renewable energy, termed as the inelastic thermoelectric effects where inelastic transport processes play a key role. The study of inelastic…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…