Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

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In two-stage solid-state transformers (SSTs) equipped with LLC DC/DC converters for galvanic isolation, fixed-frequency open-loop operation of LLC stages has been a straightforward and prevailing design choice. Meanwhile, with a closed-loop-operated LLC co ...

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nonlinear photoluminescence (N-PL) is a broadband photon emission arising from a nonequilibrium heated electron distribution generated at the surface of metallic nanostructures by ultrafast pulsed laser illumination. N-PL is sensitive to surface morphology ...

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Sensing and imaging of light in the shortwave infrared (SWIR) range is increasingly used in various fields, including bio-imaging, remote sensing, and semiconductor process control. SWIR-sensitive organic photodetectors (OPDs) are promising because organic ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

The scientific progress is significantly transforming contemporary society with the introduction and widespread application of technologies like artificial intelligence and quantum computing. Despite their profound impact, these technologies necessitate en ...

Using the GKEngine code which simulates an electrostatic plasma with adiabatic electron response under a sheared-slab geometry, an attempt at developing a hybrid approach between the delta-f and full-f schemes to describe plasma profiles exhibiting high fl ...

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

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Design Trade-offs of Second Harmonic Minimization in Solid-State Transformers

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Automated all-functionals infrared and Raman spectra

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Exciton migration in two-dimensional materials

Memristive Control of Plasmon-Mediated Nonlinear Photoluminescence in Au Nanowires

High-throughput screening of Weyl semimetals

Shortwave Infrared-Sensitive, Narrowband Organic Upconversion Devices with a Gain

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

Gyrokinetic simulations of turbulence in magnetic fusion plasmas using a delta-f PIC scheme with evolving background

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Machine-learning the electronic density of states: electronic properties without quantum mechanics

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon