Related papers: First-Principles Calculation of Electronic Energy …
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Chemical adsorption of the species at semiconductor surfaces is analyzed showing the existence of the two contributions to adsorption energy: bond creation and charge transfer. It is shown that the energy of quantum surface states is…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
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…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
A giant level shift, resulted from the interaction of an electron in a spherical quantum dot with zero--point oscillations of confined modes of the electric field, is divulged. The energy correction depends on the dot radius. This size…
A method for calculating the electronic levels in the compact superheavy nuclear quasi-molecules, based on solving the two-center Dirac equation using the multipole expansion of two-center potential, is developed. For the internuclear…
Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…