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Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
We present a two-dimensional (2D) photonic crystal system for interacting with cold cesium (Cs) atoms. The band structures of the 2D photonic crystals are predicted to produce unconventional atom-light interaction behaviors, including…
Since thin-film silicon solar cells have limited optical absorption, we explore the effect of a nanostructured back reflector to recycle the unabsorbed light. As a back reflector we investigate a 3D photonic band gap crystal made from…
The recent progress in chip-scale integrated photonics has stimulated the rapid development of material platforms with desired optical properties. Among the different material platforms that are currently investigated, the third-generation…
Silicon crystallized in the usual cubic (diamond) lattice structure has dominated the electronics industry for more than half a century. However, cubic silicon (Si), germanium (Ge) and SiGe-alloys are all indirect bandgap semiconductors…
A 2-D photonic crystal was integrated experimentally into a thin-film crystalline-silicon solar cell of 1-{\mu}m thickness, after numerical optimization maximizing light absorption in the active material. The photonic crystal boosted the…
Increasing photovoltaic conversion efficiency, or PCE, has proven to be a critical factor in the transition to renewable energy. There exist strong interdependencies between the perovskite crystals and multijunction architectures within…
Metastable silicon phases have attracted extensive attention these years, due to their fundamentally distinct photoelectric properties compared to the conventional diamond cubic (I) counterpart. Certain metastable phases, prepared via…
We propose a scheme for coupling 2D materials to an engineered cavity based on a defective rod type photonic crystal lattice. We show results from numerical modelling of the suggested cavity design, and propose using the height profile of a…
Photoluminescence spectra show that silicon impurity is present in lattice of some nanodiamond grains (ND) of various chondrites as a silicon-vacancy (SiV) defect. The relative intensity of the SiV band in the diamond-rich separates depends…
Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The persisting challenges related to the synthesis and…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
This study underscores the pivotal role of sodium (Na) supply in optimizing the optoelectronic properties of wide bandgap (~1.6 eV) Cu(In,Ga)S2 (CIGS) thin film absorbers for high efficiency solar cells. Our findings demonstrate that the…
Solar photons possessing energy less than the band-gap of a single-junction solar cell can be utilized via the up-conversion (UC) of two or more photons, resulting in the emission of a single above-bandgap photon. Due to the non-linear…
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…
Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…
The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…