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Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar cell absorbers are far from optimal as they show either low…
One of the solutions enabling performance progress, which can overcome the downsizing limit in silicon technology, is the integration of different functional optoelectronic devices within a single chip. Silicon with its indirect band gap…
This paper reports FDTD simulations of optofluidic reconfiguration in two-dimensional silicon photonic crystal waveguides, treating structural plasticity (the creation and destruction of optical pathways) via selective fluid infiltration.…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Development of alternative thin film photovoltaic technologies is an important research topic due to the potential for low-cost, large-scale fabrication of high-efficiency solar cells. Despite the large number of promising alternative…
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
This work is aimed to study mixed-cation (hybrid methyl ammonium plus inorganic cations) halide perovskites using first principles Density Functional Theory (DFT) formalism in order to find their potential applications in perovskite based…
A two-dimensional (2D) ZnS photonic crystal was deposited on the surface of a one-dimensional (1D) III-nitride micro cavity light-emitting diode (LED), to intermix the light extraction features of both structures (1D+2D). The deposition of…
Silicon photonics faces a persistent challenge in extending photodetection capabilities beyond the 1.6 um wavelength range, primarily due to the lack of appropriate epitaxial materials. Colloidal quantum dots (QDs) present a promising…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
We present the design and fabrication of photonic crystal structures exhibiting electromagnetic bands that are flattened in all crystal directions, i.e., whose frequency variation with wavevector is minimized. Such bands can be used to…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
We demonstrate four and two-terminal perovskite-perovskite tandem solar cells with ideally matched bandgaps. We develop an infrared absorbing 1.2eV bandgap perovskite, $FA_{0.75}Cs_{0.25}Sn_{0.5}Pb_{0.5}I_3$, that can deliver 14.8 %…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…