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Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…
Precise control and study of molecules is challenging due to the variety of internal degrees of freedom and local coordinates that are typically not controlled in an experiment. Employing quantum gas microscopy to position and resolve the…
Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures,…
Materials' microstructure strongly influences its performance and is thus a critical aspect in design of functional materials. Previous efforts on microstructure mediated design mostly assume isotropy, which is not ideal when material…
When characterising beam-sensitive materials in the scanning transmission electron microscope (STEM), low-dose techniques are essential for the reliable observation of samples in their true state. A simple route to minimise both the total…
Electromagnetic absorbers combining ultrathin profiles with robust absorptivity across wide incidence angles are essential for applications such as stealth technology, wireless communications, and quantum computing. Traditional designs,…
The electron optics of a 90 degree spherical deflecting analyzer (SDA-90) is investigated with an imaging matrix formalism. As a preanalyzer in the UTA-neutrino experiment, high transmission and reasonable energy resolution are the choices…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
We formulate the maximum driving force (MDF) parameter as a descriptor to capture the thermodynamic stability of aqueous surface scale creation over a range of environmental conditions. We use formation free energies, $\Delta_f G$s, sourced…
White dwarf photospheric parameters are usually obtained by means of spectroscopic or photometric analysis. These results are not always consistent with each other, with the published values often including just the statistical…
A possible design rule for preventing surface damage from thermal transients to solid tungsten armour is proposed and formulated for the plasma facing components (divertor, first wall) of magnetic fusion machines. The rule is based on…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution…
Thermophotovoltaic systems in principle enable utilization of heat that is usually regarded as wasted energy. However, the wavelength selectivity of the thermal emitter required for high efficiencies is rather difficult to control with…
The highly advanced treatment of surfaces as etching and deposition is mainly enabled by the extraordinary properties of technological plasmas. The primary factors that influence these processes are the flux and the energy of various…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
Two chromophores derived from heptazine, HAP-3MF and HAP-3TPA, were synthesized and tested as emitters in light-emitting diodes (OLEDs) by Adachi and coworkers. Both emitters were shown to exhibit quantum efficiencies which exceed the…
We calculate the effects of doping nanostructuration and the patterning of thin films of high-temperature superconductors (HTS) with the aim of optimizing their functionality as sensing materials for resistive transition-edge bolometer…
Magnetic reconnection can convert magnetic energy into kinetic energy of non-thermal electron beams. Those accelerated electrons can, in turn, cause radio emission in astrophysical plasma environments such as solar flares via…