Search results for " Crystal structure"
showing 10 items of 129 documents
An ab initio study of the polytypism in InP
2016
AbstractThe existence of polytypism in semiconductor nanostructures gives rise to the appearance of stacking faults which many times can be treated as quantum wells. In some cases, despite of a careful growth, the polytypism can be hardly avoided. In this work, we perform an ab initio study of zincblende stacking faults in a wurtzite InP system, using the supercell approach and taking the limit of low density of narrow stacking faults regions. Our results confirm the type II band alignment between the phases, producing a reliable qualitative description of the band gap evolution along the growth axis. These results show an spacial asymmetry in the zincblende quantum wells, that is expected …
Structural and electronic properties of single-walled AlN nanotubes of different chiralities and sizes
2006
Four models of single-walled AlN nanotubes (NTs), which possess (i) two different chiralities (armchair or zigzag type) and (ii) two different uniform diameters for both types of NTs (1 or 6 nm) have been constructed, in order to analyse the dependence of their properties on both morphology and thickness. Periodic one-dimensional (1D) DFT calculations performed on these models have allowed us to analyse how the chirality and curvature of the NT change its properties as compared to both AlN bulk with either wurtzite or zinc-blende structures and their densely packed surfaces. We have found that the larger the diameter of the AlN NT, the smaller the width of its bandgap, the strengths of its …
Influence of F centres on structural and electronic properties of AlN single-walled nanotubes
2007
We analyse the influence of uncharged N vacancies (neutral F centres), created either under conditions of AlN nanotube growth or by its soft irradiation, on the atomic and electronic structure. Periodic one-dimensional (1D) density functional theory (DFT) calculations on models of defective single-walled nanotubes (SW NTs) allow us to analyse how NT chirality and concentration of F centres change their properties compared to the corresponding defect-free nanotubes. We have simulated reconstruction around periodically repeated F centres on 1 nm AlN SW NTs with armchair- and zigzag-type chiralities. To achieve the limit of an isolated vacancy for both chiralities, we have considered different…
A Comprehensive Experimental and Theoretical Study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O Crystalline System
2021
The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the liga…
Structural Metastability and Quantum Confinement in Zn1–xCoxO Nanoparticles
2016
This paper investigates the electronic structure of wurtzite (W) and rock-salt (RS) Zn1-xCoxO nanoparticles (NPs) by means of optical measurements under pressure (up to 25 GPa), X-ray absorption, and transmission electron microscopy. W-NPs were chemically synthesized at ambient conditions and RS-NPs were obtained by pressure-induced transformation of W-NPs. In contrast to the abrupt phase transition in W-Zn1-xCoxO as thin film or single crystal, occurring sharply at about 9 GPa, spectroscopic signatures of tetrahedral Co(2+) are observed in NPs from ambient pressure to about 17 GPa. Above this pressure, several changes in the absorption spectrum reveal a gradual and irreversible W-to-RS pha…
Pressure dependence of the interlayer and intralayer E2g Raman-active modes of hexagonal BN up to the wurtzite phase transition
2020
We present a Raman-scattering study of the interlayer and intralayer ${E}_{2g}$ Raman-active modes of hexagonal boron nitride $(h\ensuremath{-}\mathrm{BN})$ under hydrostatic pressure for pressures up to the transition to the wurtzite phase (10.5 GPa). Pressure coefficients and Gr\"uneisen parameters are determined for both modes, and are compared to ab initio calculations based on density functional perturbation theory. The pressure coefficient of the low-energy interlayer mode is higher than that of the high-energy intralayer mode owing to the large compressibility of the $h\ensuremath{-}\mathrm{BN}$ crystal along the $c$ direction. Both modes exhibit a sublinear phonon frequency increase…
Pressure-induced phase transition in hydrothermally grown ZnO nanoflowers investigated by Raman and photoluminescence spectroscopy.
2015
This paper reports the pressure-dependent photoluminescence and Raman spectral investigation of hydrothermally synthesized ZnO nanoflowers at room temperature. Intrinsic near-band-edge UV emission from ZnO nanoflowers is monotonously blue-shifted under pressures up to 13.8 GPa with a pressure coefficient of 26 meV GPa(-1), and this pressure value is nearly 5 GPa above the transition pressure from the wurtzite to the rock salt phase for bulk ZnO. The Raman band corresponds to the wurtzite phase, the [Formula: see text] and [Formula: see text] modes were observed up to about 11 GPa from the spectra. The apparent discrepancy in the transition pressures as determined from photoluminescence and …
Controlling the oxidation processes of Zn nanoparticles produced by pulsed laser ablation in aqueous solution
2016
We used online UV-VIS optical absorption and photoluminescence spectra, acquired during and after pulsed laser ablation of a Zinc plate in aqueous solution, to investigate the effect of the laser repetition rate and liquid environment on the oxidation processes of the produced nanoparticles. A transient Zn/ZnO core-shell structure was revealed by the coexistence of an absorption peak around 5.0 eV due to Zn surface plasmon resonance and of an edge at 3.4 eV coming from wurtzite ZnO. The growth kinetics of ZnO at the various repetition rates, selectively probed by the excitonic emission at 3.3 eV, began immediately at the onset of laser ablation and was largely independent of the repetition …
Optical properties of thin films of ZnO prepared by pulsed laser deposition
2004
In this paper we report on the structural features and optical properties of wurtzite ZnO films epitaxially grown on sapphire, fluorite and mica substrates by means of pulsed laser deposition (PLD). Post-deposition annealing results in a clear improvement of the film quality, reflected by the small width of the exciton-related lines in both the absorption and the photoluminescence spectra. Photoluminescence spectra revealed a multi-line structure which is identified in term of free excitons and excitons complexes with neutral donors and deep centers. The relative intensity of the PL lines mainly depends on the nature of the substrate used. Concerning optoelectronic applications it is especi…
Enhanced UV emission from ZnO nanoflowers synthesized by the hydrothermal process
2012
ZnO nanoflowers were synthesized by the hydrothermal process at an optimized growth temperature of 200 °C and a growth/reaction time of 3 h. As-prepared ZnO nanoflowers were characterized by x-ray diffraction, scanning electron microscopy, UV–visible and Raman spectroscopy. X-ray diffraction and Raman studies reveal that the as-synthesized flower-like ZnO nanostructures are highly crystalline with a hexagonal wurtzite phase preferentially oriented along the plane. The average length (234–347 nm) and diameter (77–106 nm) of the nanorods constituting the flower-like structure are estimated using scanning electron microscopy studies. The band gap of ZnO nanoflowers is estimated as 3.23 eV, the…