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Publications associées (32)

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

Simon Nussbaum

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 ...

EPFL2023

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

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

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 ...

Amer Chemical Soc2023

Transfer learning application of self-supervised learning in ARPES

Gabriel Aeppli

There is a growing recognition that electronic band structure is a local property of materials and devices, and there is steep growth in capabilities to collect the relevant data. New photon sources, from small-laboratory-based lasers to free electron lase ...

IOP Publishing Ltd2023

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

Electronic properties and ion migration of “in vacuo” lithiated nanoporous WO3:Mo thin films

Andreas Schueler, Josef Andreas Schuler, Luc Burnier, Jérémy Jacques Antonin Fleury

Electrochromic (EC) glazing helps manage daylight and solar heat gains in building, thereby allowing a reduction in energy consumption caused by heating, cooling, and artificial lighting. This study relates the optical and electronic properties of nanoporo ...

2022

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Santhanu Panikar Ramanandan, Mischa Samuel Flór, Jean-Baptiste Leran, Diego Armando Sandoval Salaiza, Mahdi Zamani, Simon Robert Escobar Steinvall, Rajrupa Paul, Mirjana Dimitrievska, Maria Chiara Spadaro

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Impact of rapid thermal processing on bulk and surface recombination mechanisms in FZ silicon with fired passivating contacts

Christophe Ballif, Franz-Josef Haug, Andrea Ingenito, Audrey Marie Isabelle Morisset, Sofia Libraro, Mario Joe Lehmann

We investigate bulk and interface recombination in crystalline silicon with p-type fired passivating contacts. These consist of a chemical oxide and an in-situ doped layer of SiCx with low carbon content. Following a rapid thermal annealing to activate the ...

ELSEVIER2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Riccardo De Gennaro

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Electronic transport in graphene nanoribbon junctions

Kristians Cernevics

Graphene nanoribbons (GNRs) - one-dimensional strips of graphene - share many of the exciting properties of graphene, such as ballistic transport over micron dimensions, strength and flexibility, but more importantly, they exhibit a tunable band gap that d ...

EPFL2022

Single-Walled Black Phosphorus Nanotube as a NO(2 )Gas Sensor

Xiao Zhou, Cheng Chen, Pengfei Ou

An ab initio density functional theory study on the candidacy of single-walled black phosphorus nanotubes (BPNTs) towards sensing several common toxic gas molecules (NH3, CO, NO, NO2, and SO2) was conducted. Various adsorption characteristics, including th ...

ELSEVIER2022

Electrical Spectroscopy of Defect States in Synthetic 2D Materials

Yanfei Zhao

Two-dimensional (2D) materials such as graphene and transition metal dichalcogenide (TMDC) are considered as one of the most promising material platforms for future electronic devices, due to their ultra-thin thickness and fascinating electrical and optica ...

EPFL2022

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