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Hybrid inorganic-organic semiconductor interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
Evidence of the absence of the clear electron spin-resonance signal from Ge dangling bonds (DBs) at Ge/GeO$_2$ interfaces is explored by means of first-principles electronic-structure calculations. Comparing the electronic structures of the…
In this paper, two approaches for modeling three-component fluid flows using diffusive interface method are discussed. Thermodynamic consistency of the proposed models is preserved when using an energetic variational framework to derive the…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
The ground state energy and the extend of the wavefunction of a negatively charged donor (D-) located near a semiconductor-metal or a semiconductor-dielectric interface is obtained. We apply the effective mass approximation and use a…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
We consider the wave equation $\varepsilon^2(-\partial_t^2 + \Delta)u + f(u) = 0$ for $0<\varepsilon\ll 1$, where $f$ is the derivative of a balanced, double-well potential, the model case being $f(u) = u-u^3$. For equations of this form,…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
Our Society is in high need of alternatives to fossil fuels. Nanoporous systems filled with aqueous electrolytes show great promises for harvesting the osmotic energy of sea water or waste heat. At the core of energy conversion in such…
The problem of Fermi-level pinning at semiconductor-metal contacts is readdressed starting from first-principles calculations for Al/GaAs. We give quantitative evidence that the Schottky barrier height is very little affected by any…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
The electric density profile along the normal to the phase interface between aromatic hydrocarbon toluene and water has been studied by X-ray reflectometry using synchrotron radiation. According to the experimental data, the width of the…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…