Supporting information: Optical properties of saturated and unsaturated carbonyl defects in polyethylene

International audiencePolyethylene (PE), one of the simplest and most used aliphatic polymers, is generally provided with a number of additives, in particular antioxidants, because of its tendency to get oxidized. Carbonyl defects, a product of the oxidation of PE, are occurring in various forms, in particular saturated ones, known as ketones, where a C=O double bond substitutes a CH$_2$ group, andvarious unsaturated ones, i.e., with further missing hydrogens. Many experimental investigations of the optical properties in the visible-UV range mainly attribute thephotoluminescence of PE to one specific kind of unsaturated carbonyls, following analogies to the emission spectra of similar small molecules. However, the reason why saturated carbonyls should not be optically detected is not clear. We investigated the optical properties of PE with and without carbonyl defects using perturbative GW and the Bethe-Salpeter equation in order to take intoaccount excitonic effects. We discuss the calculated excitonic states in comparison with experimental absorption-emission energies and the stability of both saturated and unsaturated carbonyl defects. We conclude that the unsaturated defects are indeed the best candidate for the luminescence ofoxidized PE, and the reason is mainly due to oscillator strengths

Boson peak in pure and Ge-doped core optical fibers

International audienceWe present a Raman based investigation focused on the comparison of the Boson peak in pure and Ge-doped core optical fibers. In addition to the composition effects, we investigated the drawing effects and the γ-ray effects on this Boson peak. Our data indicate that the spectral features of the boson peak are not affected by varying the drawing tension and speed within the ranges used for the production of specialty fibers, by Ge doping level up to 9 wt% and by gamma-rays up to 8 MGy dose

Ge-doped silica nanoparticles: production and characterisation

International audienceSilica nanoparticles were produced from germanosilicate glasses by KrF laser irradiation. The samples were investigated by cathodoluminescence and scanning electron microscopy, providing the presence of nanoparticles with size from tens up to hundreds of nanometers. The emission of the Germanium lone pair center is preserved in the nanoparticles and atomic force microscopy revealed the presence of no spherical particles with a size smaller than ~4 nm. The absorption coefficient enhancement induced by Ge doping is reputed fundamental to facilitate the nanoparticles production. This procedure can be applied to other co-doped silica materials to tune the nanoparticles features

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes

Tools for investigating electronic excitation: experiment and multi-scale modelling

This book collects the lectures presented in the first COST TUMIEE Training School held in Greece in 2019, supplemented with specific applications that illustrate how the multi-scale approach is implemented in specific cases of interest. The book is intended both as a reference in the field and as a textbook for people becoming interested or entering the field. The first part focuses on experimental methods, the second on theoretical approaches, and the third on cases of interest

Effect of molecular packing on corannulene-based materials electroluminescence

The present investigation reports for the first time a detailed theoretical analysis of the optical absorption spectra of corannulene-based materials using state-of-the-art first-principles many-body GW-BSE theory. The study specifically addresses the nature of optical excitations for predictions regarding suitability for device fabrication. The well-defined structure–correlation relationship in functionalized corannulenes is used in a focused investigation of the predicted optoelectronic properties in both the isolated state and bulk crystals. The findings suggest that the excitonic properties are strongly dependent on the specific substituent group as well as the crystalline arrangement. Arylethynyl-substituted corannulene derivatives are shown to be the most suitable for device purposes