Publications associées à Affinité électronique

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Alfredo Pasquarello, Thomas Bischoff, Aleksei Tal

We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polariz ...

National Academy of Sciences2024

Exciton migration in two-dimensional materials

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 ...

Nature Portfolio2024

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Juliette Veronique Schleicher, Ganna Gryn'ova

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Positive Streamer Initiation in SF6/CO2 Based on Zener's Field Ionization

Guang-Yu Sun

In this study, experiments were performed to measure the inception and breakdown voltages of SF6/CO2 mixed gases with varying mixing ratios at two different pressures (1 and 2 bar). Using the preliminary data obtained from the experiments, a 3D particle mo ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Duncan Thomas Lindsay Alexander, Bernat Mundet, Jonathan Spring, Jean-Marc Triscone

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

WILEY2023

Plasmonic effects in the neutralization of slow ions at a metallic surface

Marnik Bercx

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

Characterisation of detachment in the MAST-U Super-X divertor using multi-wavelength imaging of 2D atomic and molecular emission processes

Basil Duval, Artur Perek, Kevin Henricus Annemarie Verhaegh

In this work, we provide the first 2D spatially resolved description of radiative detachment in MAST-U Super-X L-mode divertor plasmas. The Super-X magnetic configuration was designed to achieve reduced heat- and particle loads at the divertor target compa ...

IOP Publishing Ltd2023

Fermi energy determination for advanced smearing techniques

Nicola Marzari, Flaviano José Dos Santos

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...

AMER PHYSICAL SOC2023

Cycloalkane Oxidation Catalyzed by Copper-based Catalysts with H2O2 under Mild Conditions

Nukorn Plainpan, Jantira Chimlert

Copper-catalyzed cycloalkane oxidation using H2O2 as an oxidant was investigated under mild conditions. The copper catalysts studied in this work ranged from commercially-available copper(II) salts to copper(II) complexes containing polypyridyl ligands. Va ...

WILEY-V C H VERLAG GMBH2023

A Rapidly Responsive Sensor for Wireless Detection of Early and Mature Microbial Biofilms

Hubert Girault, Andreas Stephan Lesch, Bhawna Nagar, Wanderson Oliveira Da Silva

Biofilm-associated infections, which are able to resist antibiotics, pose a significant challenge in clinical treatments. Such infections have been linked to various medical conditions, including chronic wounds and implant-associated infections, making the ...

Wiley-VCH Verlag GmbH2023

Modelling electronic transport in monocrystalline metal oxide gas sensors: from the surface kinetics to the experimental response

Roberto Guarino, Gianluca Piccinini

Gas sensing systems and devices based on metal oxides are widely spreading due to their high performance in terms of sensor response and relatively low costs. Despite several experimental studies, as well as molecular simulations, are available in the lite ...

2022

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Elison de Nazareth Matioli, Luca Nela, Catherine Erine, Amirmohammad Miran Zadeh

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Molecular insights into the electrical double layer of colloidal oxide particles obtained through second harmonic scattering

Marie Bischoff

Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...

EPFL2022

Resonant Inelastic X-Ray Scattering Study of Electron-Exciton Coupling in High-T-c Cuprates

Fabrizio Carbone, Thorsten Schmitt, Ivan Madan, Christophe Berthod, Francesco Barantani, Yi Tseng, Dirk Van der Marel

Explaining the mechanism of superconductivity in the high-T-c cuprates requires an understanding of what causes electrons to form Cooper pairs. Pairing can be mediated by phonons, the screened Coulomb force, spin or charge fluctuations, excitons, or by a c ...

American Physical Society2022

Defect-induced magnetism in homoepitaxial SrTiO3

Mihai Adrian Ionescu, Daesung Park

Along with recent advancements in thin-film technologies, the engineering of complex transition metal oxide heterostructures offers the possibility of creating novel and tunable multifunctionalities. A representative complex oxide is the perovskite stronti ...

AIP Publishing2022

Isolation and characterization of diazoolefins

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Zhaowen Dong, Paul Varava

Diazoolefins tend to be highly reactive compounds that rapidly lose dinitrogen. So far, most experimental evidence for diazoolefins is indirect, via trapping experiments. Here we show that diazoolefins are observed to form in reactions of N-heterocyclic ol ...

2021

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Andreas Osterwalder, Sean Dennis Steven Gordon, Junwen Zou, Silvia Tanteri

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

2021

Insights into the microbial reduction of pentavalent and hexavalent uranium species by Shewanella oneidensis MR-1

Margaux Camille Andréa Molinas

Decades of uranium-related activities such as ore mining, nuclear power generation, weapon manufacture, storage of nuclear wastes, have contributed to the release of U in the environment. U occurrence is concerning, since in surface environments, U is typi ...

EPFL2021

In Situ Biostimulation of Cr(VI) Reduction in a Fast-Flowing Oxic Aquifer

Rizlan Bernier-Latmani, Daniel Scott Alessi

Hexavalent chromium is among the most common and hazardous inorganic contaminants in soils and groundwater. A promising in situ bioremediation approach is the delivery of electron donors to stimulate microbially mediated Cr(VI) reduction, producing relativ ...

AMER CHEMICAL SOC2020

Interplay of anomalous strain relaxation and minimization of polarization changes at nitride semiconductor heterointerfaces

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Yi Wang

We present a methodology to quantify polarization and electron affinity changes at interfaces by combining scanning tunneling spectroscopy, off-axis electron holography in transmission electron microscopy (TEM), and self-consistent calculations of the elec ...

AMER PHYSICAL SOC2020