Publications related to Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

Related publications (32)

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

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

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

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

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

Analysis of the Contact Resistance of Organic Thin-Film Transistors

Tobias Wollandt

Many future technologies involve devices fabricated on mobile, wearable, and bio-degradable substrates that are highly flexible, such as plastics or paper. Whenever electronic components are needed for applications in such devices, inorganic semiconductors ...

EPFL2024

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

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

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

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

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

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

Jean-François Carlin, Nicolas Grandjean, Raphaël Butté

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

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

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

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

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

EUV-induced hydrogen desorption as a step towards large-scale silicon quantum device patterning

Gabriel Aeppli

Atomically precise hydrogen desorption lithography using scanning tunnelling microscopy (STM) has enabled the development of single-atom, quantum-electronic devices on a laboratory scale. Scaling up this technology to mass-produce these devices requires br ...

Nature Portfolio2024

Lithium tantalate photonic integrated circuits for volume manufacturing

Tobias Kippenberg, Johann Emmeram Riemensberger, Mikhail Churaev, Xinru Ji, Zihan Li, Terence Albert Emile Blésin, Chengli Wang, Junyin Zhang, Xi Wang, Chen Yang, Wil Kao, Alisa Davydova

Electro-optical photonic integrated circuits (PICs) based on lithium niobate (LiNbO3) have demonstrated the vast capabilities of materials with a high Pockels coefficient1,2. They enable linear and high-speed modulators operating at complementary metal–oxi ...

2024

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

A Dual-Channel Gate Driver Design with Active Voltage Balancing Circuit for Series Connection of SiC MOSFETs

Drazen Dujic, Rui Wang

Dual-channel gate driver is commonly utilized in the industry for accommodating the widespread use of half-bridge power modules. As wide-bandgap devices become increasingly prevalent due to their superior switching characteristics compared with conventiona ...

2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

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

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Foldable Hole-Transporting Materials for Merging Electronic States between Defective and Perfect Perovskite Sites

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Yi Zhang, Hiroyuki Kanda, Kasparas Rakstys, Jianxing Xia, Keith Gregory Brooks, Xiaoxin Gao

Defective and perfect sites naturally exist within electronic semiconductors, and considerable efforts to reduce defects to improve the performance of electronic devices, especially in hybrid organic-inorganic perovskites (ABX(3)), are undertaken. Herein, ...

Wiley-V C H Verlag Gmbh2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023