Related papers: Silicon clathrates for photovoltaics predicted by …
Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…
Diatoms are microscopic algae found in all of Earths water courses. They produce frustules, porous silica exoskeletons, grown by precipitation of silicic acid from water. Frustule components, known as girdles, from some diatom species also…
The band structure of a novel type of photonic crystal with superconducting constituent elements is calculated numerically via a plane wave expansion. The density of states and the dependence of the width of the photonic gap on the filling…
Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite)…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
Silicate ceramics are of considerable promise as high frequency dielectrics in emerging millimetre wave applications including high bandwidth wireless communication and sensing. In this review, we show how high quality factors and low,…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
One dimensional nanobeam photonic crystal cavities are fabricated in silicon dioxide with silicon nanocrystals. Quality factors of over 9 x 10^3 are found in experiment, matching theoretical predictions, with mode volumes of 1.5(lambda/n)^3…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
We propose systems with structures defined by self-assembled triply periodic minimal surfaces (STPMS) as candidates for photonic bandgap materials. To support our proposal we have calculated the photonic bands for different STPMS and we…
This work reports an original method for the fabrication of Metal-Isulator-Semiconductor (MIS) structures with silicon nanocrystals (Si NCs) based active layers embedded in the insulating SiO 2 oxide, for high performance solar cell and…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
The power conversion efficiency of the market-dominating silicon photovoltaics approaches its theoretical limit. Bifacial solar operation with harvesting additional light impinging on the module back and the perovskite/silicon tandem device…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
Lead-free double perovskites are gaining attention for photovoltaic (PV) applications due to their long carrier lifetimes, tunable bandgaps, and low toxicity. Using first-principles calculations, we studied the structural, electronic and…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
Wide bandgap semiconductors are widely used in photonic technologies due to their advantageous features, such as large optical bandgap, low losses, and fast operational speeds. Silicon carbide is a prototypical wide bandgap semiconductor…