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

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Lithium tantalate photonic integrated circuits for volume manufacturing

Tobias Kippenberg, Kai Huang, Chen Yang, Mikhail Churaev, Xinru Ji, Yang Chen, Zihan Li, Alisa Davydova, Xi Wang, Junyin Zhang

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

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

Keith Gregory Brooks, Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Kasparas Rakstys, Yi Zhang, Hiroyuki Kanda, Ruiyuan Hu, Jianxing Xia, Qurat Ul Ain

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

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

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

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

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

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 ...

Amer Chemical Soc2023

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

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

Nicolò D'Anna, 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

Semiconductor-based device architectures in multimaterial fibers

William Nicolas Duncan Esposito

Semiconductor materials have given rise to today's digital technology and consumer electronics. Widespread adoption is closely linked to the ability to process and integrate them in devices at scale. Where flexibility and large surfaces are required, such ...

EPFL2023

New ultrahigh-speed device concepts: from THz nanoplasma devices to glass-like electronics for neuromorphic computation

Mohammad Samizadeh Nikooytabalvandani

There is a never-ending push for electronic systems to provide faster operation speeds, higher energy efficiencies, and higher power capabilities at smaller scales. These requirements are apparent in different areas of electronics, from radiofrequency (RF) ...

EPFL2023

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

Majed Chergui, Lijie Wang, Malte Oppermann

We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...

CHINESE LASER PRESS2023

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

Peng Chen, Xupeng Yang

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 ...

Nature Portfolio2023

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