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In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…
High throughput theoretical methods are increasingly used to identify promising photocatalytic materials for hydrogen generation from water as a clean source of energy. While most promising water splitting candidates require co-catalyst…
A key challenge in the development of materials for the next generation of solar cells, sensors and transistors is linking macroscopic device performance to underlying microscopic properties. For years, fabrication of devices has been…
Bismuth (III) oxide (Bi2O3) has been highly studied as a photocatalyst for green hydrogen production due to its low band gap, yet its efficiency requires enhancement. This study synthesizes a defective and strained black Bi2O3 by severe…
This study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:$Yb^{3+},Er^{3+}$/CuBiO, optimized for water splitting applications. Using density functional theory (DFT) coupled with machine…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…
Correlated photon-pair sources are key components for quantum computing, networking, and sensing applications. Integrated photonics has enabled chip-scale sources using nonlinear processes, producing high-rate entanglement with sub-100…
In this work, using a hybrid density functional theory (DFT) based calculation, we propose a new two-dimensional (2D) B-C-N material, $g-B_{3}C_{2}N_{3}$, with the promising prospect of metal-free photocatalysis. A comprehensive…
We developed a high-throughput screening scheme to acquire candidate coating materials for hybrid perovskites. From more than 1.8 million entries of an inorganic compound database, we collected 93 binary and ternary materials with promising…
The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
In order to utilize solar imagery for real-time feature identification and large-scale data science investigations of solar structures, we need maps of the Sun where phenomena, or themes, are labeled. Since solar imagers produce…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
On-demand generation of indistinguishable single- and multi-photon states is a key technology for scaling up optical quantum information and communication applications. Nonlinear parametric photon-pair sources and heralded single-photon…
We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…