Related papers: First-Principles Calculation of Electronic Energy …
In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
The dynamics of solid-liquid interfaces controlled by solute precipitation and/or dissolution due to the chemical reaction at the interface were computed in two dimensions using a phase field models. Sharp-interface asymptotic analysis…
The initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
We identify a universality in the Fermi level change of Van der Waals interacting semiconductor interfaces-based Schottky junctions. We show that the disappearing of quasi-Fermi level pinning at a certain thickness of semiconductor films…
We describe a formulation to deduce the phase shifts, which determine the ground-state properties of interacting quantum-dot systems with the inversion symmetry, from the fixed-point eigenvalues of the numerical renormalization group (NRG).…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
A simple model to describe Mixed Ionic Electronic Conductors (MIEC) in terms of standard semiconductor physics is described. This model allows to understand defect equilibrium and charge transport at ideal heterojunctions between materials…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations, symmetry breaking, and dimensionality at the atomic scale.…