Publications associées à First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

Publications associées (33)

Anisotropic node distortions in amorphous MOFs: Low-valent Zr sites as catalytic hotspots

Berend Smit, Emad Oveisi, Kumar Varoon Agrawal, Wendy Lee Queen, Andres Adolfo Ortega Guerrero, Vikram Vinayak Karve, Till Marian Schertenleib, Jian Hao, Timo Markus Oskar Felder, Beatriz Bueno Mouriño

We introduce a new approach to defect engineering in Zr-based metal-organic frameworks (Zr-MOFs), aiming to reduce Zr site valency while preserving high node connectivity. Using a rapid heat treatment (RHT) in humid air, oxygen vacancies (O-vacancies) were ...

Elsevier BV2025

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

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Mathias Dankl

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

EPFL2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

III-V Nitride Semiconductors Deposited At Low Temperature For Photovoltaic Applications

Jonathan Emanuel Thomet

This thesis reports on the study and use of low temperature processes for the deposition of indium gallium nitride (InGaN) thin films in order to alleviate some of the present drawbacks of its monolitic deposition on silicon for photovoltaic applications. ...

EPFL2023

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon

Gabriel Aeppli

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

WILEY2023

Fast Parallel Algorithms for Enumeration of Simple, Temporal, and Hop-constrained Cycles

Paolo Ienne, Kubilay Atasu, Jovan Blanusa

Cycles are one of the fundamental subgraph patterns and being able to enumerate them in graphs enables important applications in a wide variety of fields, including finance, biology, chemistry, and network science. However, to enable cycle enumeration in r ...

Assoc Computing Machinery2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Fast Parallel Algorithms for Enumeration of Simple, Temporal, and Hop-Constrained Cycles

Paolo Ienne, Kubilay Atasu, Jovan Blanusa

Finding cycles in directed graphs enables important applications in various domains such as finance, biology, chemistry, and network science. However, as the size of graph datasets continues to grow, it becomes increasingly difficult to discover cycles wit ...

arXiv2023

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

Understanding and mitigating resistive losses in fired passivating contacts: role of the interfaces and optimization of the thermal budget

Christophe Ballif, Franz-Josef Haug, Aïcha Hessler-Wyser, Luca Massimiliano Antognini, Sofia Libraro, Audrey Marie Isabelle Morisset, Julien Hurni, Ezgi Genç

This work presents a study of p-type passivating contacts based on SiCx formed via a rapid thermal processing (RTP) step, using conditions compatible with the firing used to sinter screen-printed metallization pastes in industry. The contributions of the t ...

Elsevier2023

Interface connection of functionalized carbon nanotubes for efficient and stable perovskite solar cells

Mohammad Khaja Nazeeruddin, Jianxing Xia

The ionic defects of hetero-junction interfaces always attract and trap carriers via surface electrostatic forces, which are crucial for the efficiency and intrinsic stability of perovskite solar cells (PSCs). Herein, functionalized carbon nanotubes (CNTs) ...

Royal Society of Chemistry2023

Surfactant behavior and limited incorporation of indium during in situ doping of GeSn grown by molecular beam epitaxy

Thomas Hagger, Anna Fontcuberta i Morral, Andrea Giunto

GeSn is a promising group-IV semiconductor material for on-chip Si photonics devices and high-mobility transistors. These devices require the use of doped GeSn regions, achieved preferably in situ during epitaxy. From the electronic valence point of view, ...

AMER PHYSICAL SOC2023

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Amirmohammad Miran Zadeh, Elison de Nazareth Matioli, Luca Nela, Catherine Erine

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Scalable Fine-Grained Parallel Cycle Enumeration Algorithms

Paolo Ienne, Kubilay Atasu, Jovan Blanusa

Enumerating simple cycles has important applications in computational biology, network science, and financial crime analysis. In this work, we focus on parallelising the state-of-the-art simple cycle enumeration algorithms by Johnson and Read-Tarjan along ...

arXiv2022

Reinforcement Learning-Based Joint Reliability and Performance Optimization for Hybrid-Cache Computing Servers

David Atienza Alonso, Marina Zapater Sancho, Ali Pahlevan, Darong Huang, Luis Maria Costero Valero

Computing servers play a key role in the development and process of emerging compute-intensive applications in recent years. However, they need to operate efficiently from an energy perspective viewpoint, while maximizing the performance and lifetime of th ...

2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

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

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

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

New Technologies to Enhance the Figures-of-Merit of GaN Power Devices

Luca Nela

Gallium Nitride (GaN) has enabled groundbreaking developments in the field of optoelectronics and radio frequency communication. More recently, GaN devices for power conversion applications have demonstrated excellent potential. Thanks to Gallium Nitride w ...

EPFL2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022