Publications associées à First-principles determination of defect energy levels through hybrid density functionals and GW

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Fateme Kiani Shahvandi, Theodoros Tsoulos, Alan Richard Bowman

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

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

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Giulia Tagliabue, Fateme Kiani Shahvandi, Theodoros Tsoulos, Alan Richard Bowman

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

2024

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Zhenyu Wang

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

EPFL2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

Alfredo Pasquarello, Wei Chen, Haiyuan Wang

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particular ...

Amer Chemical Soc2024

Memristive Control of Plasmon-Mediated Nonlinear Photoluminescence in Au Nanowires

Konstantin Malchow

Nonlinear photoluminescence (N-PL) is a broadband photon emission arising from a nonequilibrium heated electron distribution generated at the surface of metallic nanostructures by ultrafast pulsed laser illumination. N-PL is sensitive to surface morphology ...

Amer Chemical Soc2024

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Karl-Heinz Ernst, Christian Wäckerlin

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Wiley-VCH Verlag GmbH2024

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Nicola Colonna

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Identification and thermal healing of focused ion beam-induced defects in GaN using off-axis electron holography

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

Thermal healing of focused ion beam-implanted defects in GaN is investigated by off-axis electron holography in TEM. The data reveal that healing starts at temperatures as low as about 250 degrees C. The healing processes result in an irreversible transiti ...

Iop Publishing Ltd2024

Theoretical explanation of passivation behavior in OFP-Cu and OF-Cu

Na Li, Du Wen

This research presents a comprehensive comparative analysis of the passivation kinetics of OFP-Cu and OF-Cu in simulated repository electrolyte. The study employs a range of techniques, including potentiodynamic polarization, multi-step potentiostatic pola ...

Pergamon-Elsevier Science Ltd2024

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

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

Gabriele Pasquale

The scientific progress is significantly transforming contemporary society with the introduction and widespread application of technologies like artificial intelligence and quantum computing. Despite their profound impact, these technologies necessitate en ...

EPFL2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Campi, Davide Grassano

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Xiaoyu Wang, Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Shortwave Infrared-Sensitive, Narrowband Organic Upconversion Devices with a Gain

Wei-Hsu Hu

Sensing and imaging of light in the shortwave infrared (SWIR) range is increasingly used in various fields, including bio-imaging, remote sensing, and semiconductor process control. SWIR-sensitive organic photodetectors (OPDs) are promising because organic ...

EPFL2024

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

Victor Carle Adrien Boureau

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

Pergamon-Elsevier Science Ltd2024