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