Related papers: Silicon clathrates for photovoltaics predicted by …
Slow-light enhanced optical detection in liquid-infiltrated photonic crystals is theoretically studied. Using a scattering-matrix approach and the Wigner-Smith delay time concept, we show that optical absorbance benefits both from…
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
Photonic crystal slabs are the state of the art in studies for the light confinement, optical wave modulating and guiding, as well as nonlinear optical response. Previous studies have shown abundant real-world implementations of photonic…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
The scanning mid-IR-laser microscopy was previously demonstrated as an effective tool for characterization of different semiconductor crystals. Now the technique has been successfully applied for the investigation of CZ SixGe1-x -- a…
We develop a DFT screening procedure for copper-substituted lead apatites of the composition Pb$_9$Cu(XO$_4$)$_6$Y that enforces three design rules: thermodynamic stability, Cu site preference, and symmetry robustness of the near-Fermi…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…
To date, high efficiency multijunction solar cells have been developed on Ge or GaAs substrates for space applications, and terrestrial applications are hampered by high fabrication costs. In order to reduce this cost, we propose a…
We study numerically the transport and storage of light in a 3D photonic band gap crystal doped by a single embedded resonant cavity. The crystal has finite support since it is surrounded by vacuum, as in experiments. Therefore, we employ…
Halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them several crystallize in low symmetry lattice structures like trigonal, hexagonal, orthorhombic…
We propose a back-reflecting scheme in order to enhance the maximum achievable current in one micron thick crystalline silicon solar cells. We perform 3-dimensional numerical investigations of the scattering properties of metallic…
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and reduced toxicity. Here, we employ the experimentally realized…
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three…
Designing and fabricating self-assembled open colloidal crystals have become one major direction in soft matter community because of many promising applications associated with open colloidal crystals. However, most of the self-assembled…
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D)…