Related papers: Novel time-saving first-principles calculation met…
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
We demonstrate that the single-channel transmission in the resonance tunneling regime exhibits self-similarity as a function of the nanowire length and the energy of incident electrons. The self-similarity is used to design the nonlinear…
We combine the ideas of scaling theory and universal conductance fluctuations with density-functional theory to analyze the conductance properties of doped silicon nanowires. Specifically, we study the cross-over from ballistic to diffusive…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
When floating on a two-dimensional (2D) surface of superfluid $^{4}$He, electrons arrange themselves in 2D crystalline structure known as Wigner crystal. In channels, the boundaries interfere the crystalline order and in case of very narrow…
We study the conductance of a junction between the normal and superconducting segments of a nanowire, both of which are subjected to spin-orbit coupling and an external magnetic field. We directly compare the transport properties of the…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Recent advances in nanofluidics have enabled the confinement of water down to a single molecular layer. Such monolayer electrolytes show promise in achieving bio-inspired functionalities through molecular control of ion transport. However,…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The influence of interface roughness scattering (IRS) on the performances of silicon nanowire field-effect transistors (NWFETs) is numerically investigated using a full 3D quantum transport simulator based on the atomistic sp3d5s*…
Density functional theory and density functional tight-binding are applied to model electron transport in copper nanowires of approximately 1 nm and 3 nm diameters with varying crystal orientation and surface termination. The copper…
Relaxation dynamics of embedded metal nanoparticles after ultrafast laser pulse excitation is driven by thermal phenomena of different origins the accurate description of which is crucial for interpreting experimental results: hot electron…
We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
We noted that the tunneling-percolation framework is quite well understood at the extreme cases of percolation-like and hopping-like behaviors but that the intermediate regime has not been previously discussed, in spite of its relevance to…
An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…