Related papers: Ab initio vibrations in nonequilibrium nanowires
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
We present a hierarchical equations of motion approach, which allows a numerically exact simulation of nonequilibrium transport in general open quantum systems involving multiple macroscopic bosonic and fermionic environments. The…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
A unified theoretical description of ballistic and diffusive carrier transport in parallel-plane semiconductor structures is developed within the semiclassical model. The approach is based on the introduction of a thermo-ballistic current…
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…
Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green functions…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
In this article, we consider a theoretical model for a type I Weyl semimetal, under the presence of a diluted uniform concentration of torsional dislocations. By a mathematical analysis for partial wave scattering (phase-shift) for the…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
We present a detailed microscopic study of quasi-ballistic transport in deep submicron semiconductor channels. In particular, we study the crossover between the diffusive and ballistic regimes of transport and identify signatures in the…
Experimental observation of highly reduced thermal conductivity in surface-roughness dominated silicon nanowires have generated renewed interest in low-dimensional thermoelectric devices. Using a previous work where the scattering of…
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…
Three-dimensional (3D) topological semimetals represent a new class of topological matters. The study of this family of materials has been at the frontiers of condensed matter physics, and many breakthroughs have been made. Several…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We present numerical results for the spin and thermal conductivity of one-dimensional (1D) quantum spin systems. We contrast the properties of integrable models such as the spin-1/2 XXZ chain against nonintegrable ones such as frustrated…
Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…
Effects of ballistic transport on the temperature profiles and thermal resistance in nanowires are studied. Computer simulations of nanowires between a heat source and a heat sink have shown that in the middle of such wires the temperature…
A method is introduced to isolate and measure the electrical transport properties of individual single-walled carbon nanotubes (SWNTs) aligned on an ST-cut quartz, from room temperature down to 2 K. The diameter and chirality of the…
We report on the fabrication and current-voltage (IV) characteristics of very narrow, strip-like arrays of metal nanoparticles. The arrays were formed from gold nanocrystals self-assembled between in-plane electrodes. Local cross-linking of…