Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3)perovskites

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Publications associées (31)

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Aleksei Tal, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

Ferroelectric Effects Probed by in situ Transmission Electron Microscopy

Reinis Ignatans

Ferroelectric perovskite oxides are widely used in sensors, actuators and optical modulators and, at the same time, they show promise for implementation in future applications such as energy storage, memory and cooling devices. At the infancy of the discov ...

EPFL2022

Structure-property relationships and mixed conductivity in layered hybrid perovskites based on phenyl-derived spacers

Algirdas Ducinskas

Hybrid halide perovskites are currently one of the most studied semiconductors. However, due to poor intrinsic and extrinsic stability, further developments to commercialize devices based on hybrid halide perovskites are limited. Many different strategies ...

EPFL2022

Decoding the Mechanisms of Phase Transitions from In Situ Microscopy Observations

Vasiliki Tileli, Reinis Ignatans

Analysis of the temperature- and stimulus-dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature-induced phase transition in BaTiO3 is explored using the machine learning ana ...

WILEY-V C H VERLAG GMBH2022

Thermal Modelling and Experimental Validation in the Perspective of Tool Steel Laser Polishing

Alexandre Masserey, Eric Boillat, Bastian Meylan

Laser polishing (LP) is a process that allows a significant reduction of the surface roughness of a metal workpiece via re-melting a shallow layer of material. However, the practical use of LP is limited due to the difficulty of satisfying the high surface ...

MDPI2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Synthesis and investigation of the thermal proper- ties of [Co(N H-3)(6)] [Co(C2O4)(3)]center dot 3H(2)O and [Ir(NH3)(6)][Ir(C2O4)(3)]

Ilia Kochetygov

The complexes [Co (NH3)(6)][Ir (C2O4)(3)] and [Ir(NH3)(6)][Co (C2O4)(3)center dot H2O have previously been synthesized and their thermal properties studied. The [Ir(NH3)(6)][Ir(C2O4)(3)] and [Co(NH3)(6)][Co(C2O4)(3)]center dot 3H(2)O complexes considered h ...

INT UNION CRYSTALLOGRAPHY2022

Electron diffraction of deeply supercooled water in no man’s land

Marcel Drabbels, Ulrich Lorenz, Constantin Richard Krüger, Gabriele Bongiovanni, Nathan Junior Mowry

A generally accepted understanding of the anomalous properties of water will only emerge if it becomes possible to systematically characterize water in the deeply supercooled regime, from where the anomalies appear to emanate. This has largely remained elu ...

Nature Research2023

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Investigating the morphological transitions in an associative surfactant ternary system

Julian Charles Shillcock

Associative surfactants systems involving polar oils have recently been shown to stabilize immiscible liquids by forming nanostructures at the liquid interface and have been used to print soft materials. Although these associating surfactant systems show g ...

2022

Urea Derivative-Promoted CsPbl(2)Br Perovskite Solar Cells with High Open-Circuit Voltage

Xin Guo, Bowen Yang, Yang Liu, Chen Li

Inorganic perovskite solar cells (PSCs) have witnessed extraordinary advances owing to their prominent stability against thermal aging. However, they suffer from a phase transition from black phase to yellow phase under ambient conditions and serious energ ...

WILEY-V C H VERLAG GMBH2022

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