Related papers: General atomistic approach for modeling metal-semi…
We describe a mathematical model for heterojunctions in semiconductors which can be used, e.g., for modeling higher efficiency solar cells. The continuum model involves well-known drift-diffusion equations posed away from the interface.…
We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Atom specific valence electronic structures at interface are elucidated successfully using soft x-ray absorption and emission spectroscopy. In order to demonstrate the versatility of this method, we investigated SiO2/Si interface as a…
Ion implantation is a non-equilibrium doping technique which introduces impurity atoms into a solid regardless of thermodynamic considerations. The formation of metastable alloys above the solubility limit, minimized contribution of lateral…
In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…
An inherent difficulty in studying mesoscopic effects in semiconductor--superconductor hybrid structures is the large Schottky barrier which often forms at the interface. A large technological effort has been invested in in improving the…
An atomically flat interface is achieved between face-centered cubic Al and diamond lattice Ge via molecular beam epitaxy (MBE). Based on the measurements of scanning tunneling microscopy (STM), we demonstrate an atomically resolved lateral…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
We study tunneling in semiconductor heterostructures where the constituent materials can have a direct or indirect bandgap. In order to have a good description of the lowest conduction band, we have used the nearest-- neighbour $sp^3s^*$…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
Kelvin probe force microscopy (KPFM) is a powerful tool for studying contact electrification at the nanoscale, but converting KPFM voltage maps to charge density maps is non-trivial due to long-range forces and complex system geometry. Here…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…