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Thiophene oligomers are an important class of organic materials for photovoltaic applications, owing to their unique optoelectronic properties. Recently it was suggested that incorporation of furan units to the thiophene chains, maintaining…
Light-matter interactions within indoor environments are significantly depolarizing. Nonetheless, the relatively small polarization attributes are informative. To make use of this information, polarized-BRDF (pBRDF) models for common indoor…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Crack-template-based transparent conductive films (TCFs) are promising kinds of junction-free, metallic network electrodes that can be used, e.g., for transparent electromagnetic interference (EMI) shielding. Using image processing of…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Electromagnetic metasurfaces offer the capability to realize almost arbitrary power conserving field transformations. These field transformations are governed by the generalized sheet transition conditions, which relate the tangential…
We are developing large TES arrays in combination with FDM readout for the next generation of X-ray space observatories. For operation under AC-bias, the TESs have to be carefully designed and optimized. In particular, the use of high…
Precise control of ion energy distribution functions (IEDF) is crucial for selectivity as well as control over sputter rate and substrate damage in nanoscale plasma processes. In this work, a low frequency (100 kHz) tailored…
Heat is an inevitable outcome in energy consumption processes, as more than 65% of input energy is wasted as heat. If we can generate electricity from waste heat, it will help minimize the needs for fossil fuels in power plants and can…
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…
Optimal radiator thermal emission spectra maximizing thermophotovoltaic (TPV) conversion efficiency and output power density are determined when temperature effects in the cell are considered. To do this, a framework is designed in which a…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Photostriction is a phenomenon that can potentially improve the precision of light-driven actuation, the sensitivity of photodetection, and the efficiency of optical energy harvesting. However, known materials with significant…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
The atomic number contrast imaging technique reveals an increase in intensity at interfaces of a high and low-density material in case of relatively thick samples. Elastic scattering factors and absorption coefficients are incorporated in a…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
Designing photonic topological insulators is highly non-trivial because it requires inversion of band symmetries around the band gap, which was so far done using intuition combined with meticulous trial and error. Here we take a completely…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…
We report on results from an experiment at the European XFEL where we measured the x-ray Thomson scattering (XRTS) spectrum of single crystal silicon with ultrahigh resolution. Compared to similar previous experiments, we consider a more…