Publications associées à Travail de sortie

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

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

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

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

Crossing the ballistic-ohmic transition via high energy electron irradiation

Philip Johannes Walter Moll, Matthias Carsten Putzke, Maja Deborah Bachmann

The delafossite metal PtCoO2 is among the highest-purity materials known, with low-temperature mean free path up to 5 mu m in the best as-grown single crystals. It exhibits a strongly faceted, nearly hexagonal Fermi surface. This property has profound cons ...

AMER PHYSICAL SOC2023

New metric for carrier selective contacts for silicon heterojunction solar cells

Mathieu Gérard Boccard, Jakub Holovsky

Heterojunction carrier selective contacts for solar cells have gained great attention because of the ability of these contacts to efficiently collect majority carriers while hindering the recombination of minority carriers, thus resulting in the highest re ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Xiao Zhou, Cheng Chen, Pengfei Ou

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

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

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

In situ work function measurements of W, WO3 nanostructured surfaces

Francisco Sanchez

Surface nanostructuring enables the fabrication of materials with highly desirable properties. Nanostructured tungsten surfaces have potential applications in solar water splitting. Exposing a polished tungsten surface to helium plasma induces various surf ...

ELSEVIER SCIENCE SA2022

Local stiffness and work function variations of hexagonal boron nitride on Cu(111)

Klaus Kern, Markus Ternes, Abhishek Grewal

Combined scanning tunnelling and atomic force microscopy using a qPlus sensor enables the measurement of electronic and mechanic properties of two-dimensional materials at the nanoscale. In this work, we study hexagonal boron nitride (h-BN), an atomically ...

BEILSTEIN-INSTITUT2021

Atomistic simulation and electron microscopy to characterize grain boundaries in doped beta-tricalcium phosphate ceramics

Gabrielle Anne Laguisma Sblendorio

The limitations and potential complications correlated with autogenous bone grafts have raised interest in the development of synthetic bone graft substitutes. ß-tricalcium phosphate (ß-TCP) is one of the most promising materials for synthetic bone graft s ...

EPFL2021

Fabrication and Characterization of High Aspect Ratio Amorphous Silicon Based Microchannel Plates

Christophe Ballif, Nicolas Würsch, Janina Christine Isabelle Löffler, Samira Alexandra Frey, Mohammad Beygi

This contribution focuses on the fabrication and characterization of microchannel plates made of hydrogenated amorphous silicon (AMCPs). Flexible fabrication processes and the semi-conducting nature of amorphous silicon could give these detectors the advan ...

2021

Role of electric currents in the Fano resonances of connected plasmonic structures

Olivier Martin, Marco Riccardi

In this work, we use finite elements simulations to study the far field properties of two plasmonic structures, namely a dipole antenna and a cylinder dimer, connected to a pair of nanorods. We show that electrical, rather than near field, coupling between ...

2021

Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

Klaus Kern, Stephan Rauschenbach, Sabine Abb, Sven Alexander Szilagyi, Hannah Julia Ochner

Atomic design of a 2D-material such as graphene can be substantially influenced by etching, deliberately induced in a transmission electron microscope. It is achieved primarily by overcoming the threshold energy for defect formation by controlling the kine ...

WILEY-V C H VERLAG GMBH2021

Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. ...

AMER CHEMICAL SOC2021

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2022

Illumination-Dependent Requirements for Heterojunctions and Carrier-Selective Contacts on Silicon

Mathieu Gérard Boccard, Jakub Holovsky, Luca Massimiliano Antognini

High efficiency silicon solar cells generally feature heterojunction or carrier-selective contact architectures, for which there is current interest in developing structures using a wide range of materials. The electrical and optical requirements that thes ...

2020

Electrosorption at metal surfaces from first principles

Nicola Marzari

Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics appro ...

NATURE PUBLISHING GROUP2020

Terahertz surface modes and electron-phonon coupling on Bi2Se3(111)

Davide Campi

We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...

AMER PHYSICAL SOC2020