Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

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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

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

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

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

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

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

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

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

Mohammad Khaja Nazeeruddin, Ruiyuan Hu, 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

Electrical detection of the flat-band dispersion in van der Waals field-effect structures

Andras Kis, Oleg Yazyev, Fedele Tagarelli, Kristians Cernevics, Zhe Sun, Gabriele Pasquale, Edoardo Lopriore

Two-dimensional flat-band systems have recently attracted considerable interest due to the rich physics unveiled by emergent phenomena and correlated electronic states at van Hove singularities. However, the difficulties in electrically detecting the flat- ...

2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Automated mixing of maximally localized Wannier functions into target manifolds

Nicola Marzari, Giovanni Pizzi, Junfeng Qiao

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 ...

Nature Portfolio2023

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