Search results for "Point defects"
showing 10 items of 46 documents
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
2019
The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an all electron Gaussian type basis set and the Crystal code. The list includes defects that will be indicated as Ni (one N atom forming a bridge between two Si atoms), Ni-Ns (one interstitial and one substitutional N atom linked to the same Si atom), Ni-Ni (two Ni defects linked to the same couple of silicon atoms) and Ni-Sii-Ni (two Ni defects linked to the same interstitial silicon atom). Four 〈0 0 1〉 split interstitial (dumbbell) defects have also been considered, in which …
Luminescence from nearly isolated surface defects in silica nanoparticles
2015
A structured emission/excitation pattern, proper of isolated defects, arises in a vacuum from silica nanoparticles. The luminescence, centered around 3.0-3.5 eV, is characterised by a vibronic progression due to the phonon coupling with two localised modes of frequency ∼1370 cm(-1) and ∼360 cm(-1), and decays in about 300 ns at 10 K. On increasing the temperature, the intensity and the lifetime decrease due to the activation of a non-radiative rate from the excited state. Concurrently, the temperature dependence of the lineshape evidences the low coupling with non-localised modes of the matrix (Huang-Rhys factor S ~ 0.2) and the poor influence of the inhomogeneous broadening. These findin…
Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure
2021
This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as…
Intrinsic Point Defects in Silica for Fiber Optics Applications
2021
Due to its unique properties, amorphous silicon dioxide (a-SiO2) or silica is a key material in many technological fields, such as high-power laser systems, telecommunications, and fiber optics. In recent years, major efforts have been made in the development of highly transparent glasses, able to resist ionizing and non-ionizing radiation. However the widespread application of many silica-based technologies, particularly silica optical fibers, is still limited by the radiation-induced formation of point defects, which decrease their durability and transmission efficiency. Although this aspect has been widely investigated, the optical properties of certain defects and the correlation betwee…
First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3
2021
In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO3 crystals. The disordered crystalline structure of YAlO3 was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti2+-doped YAlO3, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the de…
Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
2018
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers, which is insufficient because in reality the properties of such metallic patches are governed by microstructures pervaded by edges, defects, and several types of perturbations. Here we use density-functional theory to calculate edge and vacancy formation energies of hexagonal and square lattices of 45 elemental 2D metals. We find that the edge and vacancy formation energies are strongly correlated and decrease with increasing Wigner-Seitz radii, analogously…
Influence of Ge doping level on the EPR signal of Ge(1), Ge(2) and E'Ge defects in Ge-doped silica
2011
Abstract We present an experimental investigation on the Ge doping level dependence of the Electron Paramagnetic Resonance (EPR) signal spectral features of the Ge(1), Ge(2) and E'Ge defects induced in Ge doped silica. We have studied samples produced by sol–gel or PCVD techniques and doped with different amounts of Ge up to 20% by weight. The samples were gamma or beta ray irradiated and successively they were thermally treated to isolate the EPR signals of the different point defects. The data show that the EPR line shapes of the Ge(1) and the Ge(2) centers are progressively modified for doping level higher than 1%, whereas the line shape of the E'Ge defect appears independent from the do…
Dependence of the emission properties of the germanium lone pair center on Ge doping of silica
2011
We present an experimental investigation regarding the changes induced by the Ge doping level on the emission profile of the germanium lone pair center (GLPC) in Ge doped silica. The investigated samples have been produced by the sol-gel method and by plasma-activated chemical vapor deposition and have doping levels up to 20% by weight. The recorded photoluminescence spectra show that the GLPC emission profile is the same when the Ge content is lower than ∼ 1% by weight, whereas it changes for higher doping levels. We have also performed Raman scattering measurements that show the decrease of the D1 Raman band at 490 cm( - 1) when the Ge content is higher than 1% by weight. The data suggest…
Origins of radiation-induced attenuation in pure-silica-core and Ge-doped optical fibers under pulsed x-ray irradiation
2020
We investigated the nature, optical properties, and decay kinetics of point defects causing large transient attenuation increase observed in silica-based optical fibers exposed to short duration and high-dose rate x-ray pulses. The transient radiation-induced attenuation (RIA) spectra of pure-silica-core (PSC), Ge-doped, F-doped, and Ge + F-doped optical fibers (OFs) were acquired after the ionizing pulse in the spectral range of [∼0.8–∼3.2] eV (∼1500–∼380 nm), from a few ms to several minutes after the pulse, at both room temperature (RT) and liquid nitrogen temperature (LNT). Comparing the fiber behavior at both temperatures better highlights the thermally unstable point defects contribut…
Approche couplée pour le développement de matériaux optiques résistants aux radiations
2011
National audience; De très nombreuses applications sont aujourd'hui envisagées pour les matériaux optiques en environnement radiatif. Ce regain d'intérêt pour l'usage de verres ou fibres optiques dans des environnements hostiles s'explique par leurs avantages inhérents en particulier leur immunité électromagnétique. En revanche, il est également bien établi que les radiations entrainent la génération de défauts ponctuels dans verres amorphes. Ces défauts vont, au niveau macroscopique, entrainer une altération des propriétés optiques du matériau, le plus souvent de la silice amorphe pure ou dopée. Ainsi, les fibres optiques vont, sous irradiation, voir leur atténuation linéique augmenter, po…