Publication

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

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The development of cost-effective and earth-abundant semiconducting materials is imperative for the sustainable deployment of photovoltaic technology. Zinc phosphide (Zn3P2) is a promising candidate for terawatt-scale electricity generation. It has a near- ...

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koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

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Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

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Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

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The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

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Unraveling the Effect of the Chemical and Structural Composition of ZnxNi1-xFe2O4 on the Electron Transfer at the Electrochemical Interface

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In order to deepen the understanding of the role of transition metal oxides in electron transfer at the electrochemical interface, the performance of ZnxNi1-xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanomaterials in electrochemical sensing is studied. Nanomate ...

WILEY2023

Automated mixing of maximally localized Wannier functions into target manifolds

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Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

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Hierarchy of quasisymmetries and degeneracies in the CoSi family of chiral crystal materials

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In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently dubbed "quasisymme ...

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The nanoscale impact of individual nonradiative point defects on InGaN/GaN quantum wells

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Today's world depends on optoelectronic devices: light-emitting diodes illuminate our houses and backlight the displays on our gadgets, while laser diodes underpin fibre-optic communication. Such optoelectronic devices rely on crystalline semiconductor het ...

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GeSn as next-generation material for short-wave infrared single-photon detection

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In recent years, the automotive industry has aspired to bring self-driving vehicles to the general public and light detection and ranging (LiDAR) sensors have emerged as the preferred solution for car vision systems. At present, LiDAR technologies employ e ...

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Electrical spectroscopy of defect states and their hybridization in monolayer MoS2

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Defects in solids are unavoidable and can create complex electronic states that can significantly influence the electrical and optical properties of semiconductors. With the rapid progress in the integration of 2D semiconductors in practical devices, it is ...

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While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...

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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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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 ...

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Self-Interaction and Polarons in Density Functional Theory

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The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023