We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over...
Electron avalanche due to intraband optical absorption is discussed as a mechanism responsible for laser induced damage in certain insulating crystals.
PN junctions in nanoscale materials are of interest for a range of technologies including photodetectors, solar cells, and light-emitting diodes. However, Schottky barriers at the interface between metal contacts and the nanomaterial are often unavoidable. The effect of metal-semiconductor interfaces on the behavior of nanoscale diodes must be understood, both...
We derive an approach to determine the causal direction of wavevectors of modes in optical metamaterials, which, in turn, determines signs of refractive index and impedance as a function of real and imaginary parts of dielectric permittivity and magnetic permeability. We use the developed technique to demonstrate that the interplay...
In situ photoemission spectroscopy experiments are used to characterize the interface between ZnTe and the wide band gap p-type semiconductor BaCuSeF. The contact is characterized by a null valence-band offset, a large conduction-band offset, and a chemically graded interface. By applying the transitivity rule for band offset and on the...
SnS is a potential earth-abundant photovoltaic (PV) material. Employing both theory and experiment to assess the PV relevant properties of SnS, we clarify on whether SnS has an indirect or direct band gap and what is the minority carrier effective mass as a function of the film orientation. SnS has...
Using the microcanonical picture of transport-a framework ideally suited to describe the dynamics of closed quantum systems such as ultracold atom experiments-we show that the exact dynamics of noninteracting fermions and bosons exhibits very different transport properties when the system is set out of equilibrium by removing the particles from...
We present a model that describes nanosecond (ns) time-scale photocurrent dynamics in functionalized anthradithiophene (ADT) films and ADT-based donor-acceptor (D/A) composites. By fitting numerically simulated photocurrents to experimental data, we quantify contributions of multiple pathways of charge carrier photogeneration to the photocurrent, as well as extract parameters that characterize charge...
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density
functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques.
Unintentional p-type conductivity in BaCuChF is explained by the presence of copper vacancies with
transition levels in the valence band. These acceptor-like defects are partially compensated...
Ion channels play a key role in regulating cell behavior and in electrical signaling. In these settings, polar and charged functional groups, as well as protein response, compensate for dehydration in an ion-dependent way, giving rise to the ion selective transport critical to the operation of cells. Dehydration, though, yields...