Related papers: Efficiently charting the space of mixed vacancy-or…
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)…
Double perovskites have emerged as promising alternatives to lead halide perovskites, aiming to mitigate challenges related to toxicity and chemical instability. Among them, mixed-valence gold halides such as Cs2Au+Au3+Cl6, which contain…
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
Physics Informed Machine Learning has emerged as a popular approach for modeling and simulation in digital twins, enabling the generation of accurate models of processes and behaviors in real-world systems. However, existing methods either…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
Previous theoretical calculations show azetidinium has the right radial size to form a 3D perovskite with lead halides [1], and has been shown to impart, as the A-site cation of ABX3 unit, beneficial properties to ferroelectric perovskites…
Two-dimensional (2D) hybrid organic-inorganic perovskites (HOIPs) are promising candidates for optoelectronic applications due to their efficient light emission properties, and strong dielectric confinement effects. Raman spectroscopy is a…
Among metallic alloys, ceramics, and even common compounds such as water ice, it is usual to find materials in which crystalline order is expressed as a probability. In such cases, one or more sites within a crystal can be occupied by…
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…
Data-driven materials design often encounters challenges where systems require or possess qualitative (categorical) information. Metal-organic frameworks (MOFs) are an example of such material systems. The representation of MOFs through…
Physical properties intermediate between constituents of alloys can be achieved as downward convex positive bowing, upward concave negative bowing, or zero bowing. Such bowing effects are essential for band gap engineering in semiconductor…
All-perovskite tandem solar cells promise high photovoltaic performance at low cost. So far however, their efficiencies cannot compete with traditional inorganic multi-junction solar cells and they generally underperform in comparison to…
Photomultiplication-type organic photodetectors (PM-OPDs) promise exceptional sensitivity for weak-light detection but typically suffer from a gain-bandwidth trade-off where high external quantum efficiency (EQE) incurs large dark current…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
Point defects in semiconductors offer a promising platform for advancing quantum technologies due to their localized energy states and controllable spin properties. Prior research has focused on a limited set of defects within materials…
Visual Odometry (VO) is used in many applications including robotics and autonomous systems. However, traditional approaches based on feature matching are computationally expensive and do not directly address failure cases, instead relying…
With rapidly growing photoconversion efficiencies, hybrid perovskite solar cells have emerged as promising contenders for next generation, low-cost photovoltaic technologies. Yet, the presence of nanoscale defect clusters, that form during…
We investigated the electronic structure of the vacancy-ordered 4d-transition metal monoxide NbO (Nb3O3) using angle-integrated soft- and hard-x-ray photoelectron spectroscopy as well as ultra-violet angle-resolved photoelectron…