Related papers: Complex band structure and electronic transmission
One of the ultimate goals of molecular electronics is to create technologies that will complement - and eventually supersede - Si-based microelectronics technologies. To reach this goal, electronic properties that mimic at least some of the…
Of the many extensions to the standard model that could possibly generate neutrino mass, most necessitate the neutrino being a Majorana fermion. If this is the case, the rare process of neutrinoless double beta decay is predicted with half…
For several years the electronic structure properties of the novel two-dimensional system silicene have been studied extensively. Electron transport across metal-silicence junctions, however, remains relatively unexplored. To address this…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metallic CNT's considering two archetypal contact geometries (end…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
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…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
We investigate the electronic transport property of lateral heterojunctions of semiconducting and metallic transition-metal dichalcogenide monolayers, MoSe$_2$ and NbSe$_2$, respectively. We calculate the electronic transmission probability…
The transport through a quantum-scale device may be characterized by the transmission eigenvalues. These values constitute a junction PIN code where, for example, in single-atom metallic contacts the number of transmission channels is also…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
We have generalized the scattering-matrix theory of multiple Andreev reflections in mesoscopic Josephson junctions to the multi-mode case, and applied it to short superconductor/normal metal/superconductor junctions with diffusive electron…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
We study the transport properties of defective single-walled armchair carbon nanotubes (CNTs) on a mesoscopic length scale. Monovacancies and divancancies are positioned randomly along the CNT. The calculations are based on a fast, linearly…