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Naturals and synthetic perovskites are widely used functional materials thanks to their particular physical properties, such as superconductivity, ferroelectricity and photo-activity. Many of these properties are related to static or…
Recent experiments have synthesized Cs2AgBi2I9 by partially substituting Cs+ with Ag+ at the A-site of Cs3Bi2I9, resulting in enhanced charge transport properties compared to Cs3Bi2I9. However, the atomic-scale mechanisms behind this…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…
Crystalline solid solutions incorporate guest atoms by substituting host lattice sites up to a solubility limit dictated by solute host similarity. Solid solutions enable tuning various material properties, such as the optoelectronic…
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major…
Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and $\gamma$-detectors. Despite…
We discuss two methods by which high porosity silica aerogels can be engineered to exhibit global anisotropy. First, anisotropy can be introduced with axial strain. In addition, intrinsic anisotropy can result during growth and drying…
Metal halide perovskites exhibit coupled electronic and ionic properties that determine their photovoltaic performance and operational stability. Understanding and quantifying ionic transport are therefore essential for advancing perovskite…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
Lead halide perovskite-based photoactive layers are nowadays employed for a large number of optoelectronic applications, from solar cells to photodetectors and light-emitting diodes, because of their excellent absorption, emission and…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
Light emission and detection are the two fundamental attributes of optoelectronic communication systems. Until now, both functions have been demonstrated using the p-n diode which is exploited across a wide range of applications. However,…
Structural disorder has been shown to enhance and modulate magnetic, electrical, dipolar, electrochemical, and mechanical properties of materials. However, the possibility of obtaining novel optical and optoelectronic properties from…
A layered system of charges with logarithmic interaction parallel to the layers and random dipoles in each layer is studied via a variational method and an energy rationale. These methods reproduce the known phase diagram for a single layer…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
Anion exchange offers great flexibility and high precision in phase control, compositional engineering and optoelectronic property tuning. Different from previous successful anion exchange process in liquid solution, herein, we develop a…
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of…
One of the key challenges for future development of efficient and stable metal halide perovskite solar cells is related to the migration of ions in these materials. Mobile ions have been linked to the observation of hysteresis in the…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…