Related papers: Novel time-saving first-principles calculation met…
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
An approach is developed for the determination of the current flowing through a nanosize silicon-on-insulator (SOI) metal-oxide-semiconductor field-effect transistors (MOSFET). The quantum mechanical features of the electron transport are…
We present detailed first-principles calculations of the electron-conduction properties of a three-sodium-atom nanowire suspended between semi-infinite crystalline Na(001) electrodes during its elongation. Our investigations reveal that the…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
We present a first-principles calculation of the electronic conduction properties of single-row sodium nanowires suspended between semi-infinite electrodes. The conductance of the nanowire is ~1 G0 (=2e^2/h) and oscillates with a two-atom…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
The electron-transport properties of single-row monoatomic nanowires made of 5$d$ elements are examined by first-principles calculations based on the density functional theory. We found that oscillation patterns with a period longer than…
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…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We have developed a simulation system for nanoscale high-electron mobility transistors, in which the self-consistent solution of Poisson and Schr\"odinger equations is obtained with the finite element method. We solve the exact set of…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
A model is developed for a detailed investigation of the current flowing through a cylindrical nanosize MOSFET with a close gate electrode. The quantum mechanical features of the lateral charge transport are described by Wigner distribution…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
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…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…