Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Excitonic effects in the optical spectra of Li₂SiO₃ compound.

ABSTRACT: Li₂SiO₃ compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li-O and Si-O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.

SUBMITTER: Han NT

PROVIDER: S-EPMC8032783 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking.

Project description:A hexagonal analogue, Li6SiO4Cl2, of the cubic lithium argyrodite family of solid electrolytes is isolated by a computation-experiment approach. We show that the argyrodite structure is equivalent to the cubic antiperovskite solid electrolyte structure through anion site and vacancy ordering within a cubic stacking of two close-packed layers. Construction of models that assemble these layers with the combination of hexagonal and cubic stacking motifs, both well known in the large family of perovskite structural variants, followed by energy minimization identifies Li6SiO4Cl2 as a stable candidate composition. Synthesis and structure determination demonstrate that the material adopts the predicted lithium site-ordered structure with a low lithium conductivity of ∼10-10 S cm-1 at room temperature and the predicted hexagonal argyrodite structure above an order-disorder transition at 469.3(1) K. This transition establishes dynamic Li site disorder analogous to that of cubic argyrodite solid electrolytes in hexagonal argyrodite Li6SiO4Cl2 and increases Li-ion mobility observed via NMR and AC impedance spectroscopy. The compositional flexibility of both argyrodite and perovskite alongside this newly established structural connection, which enables the use of hexagonal and cubic stacking motifs, identifies a wealth of unexplored chemistry significant to the field of solid electrolytes.

| S-EPMC8029579 | biostudies-literature

Broadband THz absorption spectrometer based on excitonic nonlinear optical effects.

Project description:A broadly tunable THz source is realized via difference frequency generation, in which an enhancement to χ(3) that is obtained via resonant excitation of III-V semiconductor quantum well excitons is utilized. The symmetry of the quantum wells (QWs) is broken by utilizing the built-in electric-field across a p-i-n junction to produce effective χ(2) processes, which are derived from the high χ(3). This χ(2) media exhibits an onset of nonlinear processes at ~4 W cm-2, thereby enabling area (and, hence, power) scaling of the THz emitter. Phase matching is realized laterally through normal incidence excitation. Using two collimated 130 mW continuous wave (CW) semiconductor lasers with ~1-mm beam diameters, we realize monochromatic THz emission that is tunable from 0.75 to 3 THz and demonstrate the possibility that this may span 0.2-6 THz with linewidths of ~20 GHz and efficiencies of ~1 × 10-5, thereby realizing ~800 nW of THz power. Then, transmission spectroscopy of atmospheric features is demonstrated, thereby opening the way for compact, low-cost, swept-wavelength THz spectroscopy.

| S-EPMC6414654 | biostudies-literature

Orbital-hybridization-created optical excitations in Li2GeO3.

Project description:The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li-O and Ge-O bonds, are clearly examined through the optimal geometric structure, the atom-dominated electronic energy spectrum, the spatial charge densities, the atom and orbital-decomposed van Hove singularities, and the strong optical responses. The unusual optical transitions cover the red-shift optical gap, various frequency-dependent absorption structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, reflectance spectra, and absorption coefficients. Optical excitations, depending on the directions of electric polarization, are strongly affected by excitonic effects. The close combinations of electronic and optical properties can identify a significant orbital hybridization for each available excitation channel. The developed theoretical framework will be very useful in fully understanding the diverse phenomena of other emergent materials.

| S-EPMC7925650 | biostudies-literature

Synthesis of SiC/SiO2 core-shell nanowires with good optical properties on Ni/SiO2/Si substrate via ferrocene pyrolysis at low temperature.

Project description:In this study, the high-density SiC/SiO2 core-shell nanowires were synthesized on the nickel coated SiO2 (100 nm)/Si substrate by chemical vapor deposition (CVD) method with ferrocene precursor at temperature 1000 °C compared to previous studies (1300-1600 °C). The present work provides an efficient strategy for the production of SiC/SiO2 nanowires with uniform morphology and good optical properties, where the Ni layer plays important roles for this fabrication at low temperature which reduces the decomposition temperature of hydrocarbon gases and improves the growth quality of SiC nanowires. The as-synthesized SiC/SiO2 nanowires consist of single crystal 3C structures as well as 3C structures with defects along [111] direction. In the photoluminescence (PL) spectrum, the SiC/SiO2 core-shell nanowires revealed an obvious blueshift. The blueshift is due to the formation of nanoscale silicon carbide polytypism caused by the stacking faults in 3C-SiC and the nanoscale polytypism also caused the transition from indirect to direct bandgap which explains why the stacking faults percentage in SiC confirmed from X-ray diffraction (XRD) is 19%, but ultimately makes the strongest emission intensity. Finally, the PL characteristics are further improved by changing the diameter of the SiC nanowire and etching and an approximate model followed by the vapor-liquid-solid (VLS) mechanism was proposed to explain the possible growth mechanism of the SiC/SiO2 nanowires.

| S-EPMC7794414 | biostudies-literature

Ti/TiO2/SiO2 multilayer thin films with enhanced spectral selectivity for optical narrow bandpass filters.

Project description:Thin film-based optical sensors have been attracting increasing interest for use in developing technologies such as biometrics. Multilayered dielectric thin films with different refractive indices have been utilized to modulate the optical properties in specific wavelength bands for spectral selectivity of Thin Film Narrow Bandpass Filters (TFNBFs). Progress in TFNBF design has been made with the incorporation of metallic thin films. Narrower bandwidths with higher transmittance have been achieved in specific spectral bands. In this work, Ti/TiO2/SiO2 based multilayer thin films were prepared using pulsed-DC reactive sputtering. Computer simulations using the Essential Macleod Program allowed the optimal number of layers and thickness of the multilayer thin films to be determined to efficiently tailor the optical path transmitting specific wavelength bands. The addition of Ti metal layers within dielectric (TiO2/SiO2) multilayer thin films significantly changes the cutoff frequency of transmittance at specific wavelengths. Representative 26 multilayer films consisting of Ti, TiO2, and SiO2 show lower transmittance of 10.29% at 400 nm and 10.48% at 680 nm. High transmittance of 80.42% at 485 nm was observed, which is expected to improve the spectral selectivity of the TFNBF. This work provides a contribution to future simulation based design strategy based on experimental thin film engineering for potential industrial development opportunities such as optical biometrics.

| S-EPMC8741980 | biostudies-literature

Controlled synthesis and luminescence properties of core-shell-shell structured SiO2@AIPA-S-Si-Eu@SiO2 and SiO2@AIPA-S-Si-Eu-phen@SiO2 nanocomposites.

Project description:Two novel core-shell structured SiO2@AIPA-S-Si-Eu and SiO2@AIPA-S-Si-Eu-phen nanocomposites have been synthesized by a bifunctional organic ligands ((HOOC)2C6H3NHCONH(CH2)3Si(OCH2CH3)3) (defined as AIPA-S-Si) connected with Eu3+ ions and silica via covalent bond. And the corresponding core-shell-shell structured SiO2@AIPA-S-Si-Eu@SiO2 and SiO2@AIPA-S-Si-Eu-phen@SiO2 nanocomposites with enhanced luminescence have been synthesized by tetraethyl orthosilicate (TEOS) hydrolysis co-deposition method. The composition and micromorphology of the nanocomposites were characterized by means of Fourier-transform infrared spectroscopy (FT-IR), thermal gravimetric analysis (TG), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectrometry (EDX) and X-ray photoelectron spectroscopy (XPS). The as-synthesized core-shell and core-shell-shell structured nanocomposites have excellent luminescence intensity and long lifetime. The nanocomposites show bright red light under ultraviolet lamp. However, the core-shell-shell structured nanocomposites have stronger luminescence intensity than the corresponding core-shell structured nanocomposites. Meanwhile, the core-shell-shell structured nanocomposites still exhibit good luminescence stability in aqueous solution. In addition, a large number of Si-OH on the surface of the core-shell-shell structured nanocomposites can be attached to many biomacromolecules. Therefore, they have potential applications in the fields of biology and luminescence.

| S-EPMC7044297 | biostudies-literature

Optical Optimization of the TiO2 Mesoporous Layer in Perovskite Solar Cells by the Addition of SiO2 Nanoparticles.

Project description:In this work, SiO2 nanoparticles (NPs) were integrated into the mesoporous TiO2 layer of a perovskite solar cell to investigate their effect on cell performance. Different concentrations of SiO2/ethanol have been combined in TiO2/ethanol to prepare pastes for the fabrication of the mesoporous layer with which perovskite solar cells have been fabricated. Addition of SiO2 NPs of 50 and 100 nm sizes produces an enhancement of cell performance mainly because of an improvement of the photocurrent. This increment is in good agreement with the theoretical predictions based on light scattering induced by dielectric SiO2 NPs. The samples using modified scaffolds with NPs also present a significant lower current-potential hysteresis indicating that NP incorporation also affects the ion accumulation at the perovskite interface, providing an additional beneficial effect. The results stress the importance of the appropriated management of the optical properties on further optimization of perovskite solar cell technology.

| S-EPMC6120728 | biostudies-literature

Anisotropic alignments of hierarchical Li2SiO3/TiO2 @nano-C anode//LiMnPO4@nano-C cathode architectures for full-cell lithium-ion battery.

Project description:We report on low-cost fabrication and high-energy density of full-cell lithium-ion battery (LIB) models. Super-hierarchical electrode architectures of Li2SiO3/TiO2@nano-carbon anode (LSO.TO@nano-C) and high-voltage olivine LiMnPO4@nano-carbon cathode (LMPO@nano-C) are designed for half- and full-system LIB-CR2032 coin cell models. On the basis of primary architecture-power-driven LIB geometrics, the structure keys including three-dimensional (3D) modeling superhierarchy, multiscale micro/nano architectures and anisotropic surface heterogeneity affect the buildup design of anode/cathode LIB electrodes. Such hierarchical electrode surface topologies enable continuous in-/out-flow rates and fast transport pathways of Li+-ions during charge/discharge cycles. The stacked layer configurations of pouch LIB-types lead to excellent charge/discharge rate, and energy density of 237.6 Wh kg-1. As the most promising LIB-configurations, the high specific energy density of hierarchical pouch battery systems may improve energy storage for long-driving range of electric vehicles. Indeed, the anisotropic alignments of hierarchical electrode architectures in the large-scale LIBs provide proof of excellent capacity storage and outstanding durability and cyclability. The full-system LIB-CR2032 coin cell models maintain high specific capacity of ∼89.8% within a long-term life period of 2000 cycles, and average Coulombic efficiency of 99.8% at 1C rate for future configuration of LIB manufacturing and commercialization challenges.

| S-EPMC8289010 | biostudies-literature

Fabrication of SiO2/PEGDA Inverse Opal Photonic Crystal with Fluorescence Enhancement Effects.

Project description:The present paper reports the fabrication of inverse opal photonic crystals (IOPCs) by using SiO2 spherical particles with a diameter of 300 nm as an opal photonic crystal template and poly(ethylene glycol) diacrylate (PEGDA) as an inverse opal material. Characteristics and fluorescence properties of the fabricated IOPCs were investigated by using the Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction (XRD), reflection spectroscopy, and fluorescence microscopy. The results clearly showed that the IOPCs were formed comprising of air spheres with a diameter of ∼270 nm. The decrease in size led to a decrease in the average refractive indexes from 1.40 to 1.12, and a remarkable stopband blue shift for the IOPCs was thus achieved. In addition, the obtained results also showed a fluorescence enhancement over 7.7-fold for the Fluor® 488 dye infiltrated onto the IOPCs sample in comparison with onto the control sample.

| S-EPMC7932782 | biostudies-literature

Atmospheric-Pressure Plasma-Enhanced Spatial ALD of SiO2 Studied by Gas-Phase Infrared and Optical Emission Spectroscopy.

Project description:An atmospheric-pressure plasma-enhanced spatial atomic layer deposition (PE-s-ALD) process for SiO2 using bisdiethylaminosilane (BDEAS, SiH2[NEt2]2) and O2 plasma is reported along with an investigation of its underlying growth mechanism. Within the temperature range of 100-250 °C, the process demonstrates self-limiting growth with a growth per cycle (GPC) between 0.12 and 0.14 nm and SiO2 films exhibiting material properties on par with those reported for low-pressure PEALD. Gas-phase infrared spectroscopy on the reactant exhaust gases and optical emission spectroscopy (OES) on the plasma region are used to identify the species that are involved in the ALD process. Based on the identified species, we propose a reaction mechanism where BDEAS molecules adsorb on -OH surface sites through the exchange of one of the amine ligands upon desorption of diethylamine (DEA). The remaining amine ligand is removed through combustion reactions activated by the O2 plasma species leading to the release of H2O, CO2, and CO in addition to products such as N2O, NO2, and CH-containing species. These volatile species can undergo further gas-phase reactions in the plasma as indicated by the observation of OH*, CN*, and NH* excited fragments in OES. Furthermore, the infrared analysis of the precursor exhaust gas indicated the release of CO2 during precursor adsorption. Moreover, this analysis has allowed the quantification of the precursor depletion yielding values between 10 and 50% depending on the processing parameters. Besides providing insights into the chemistry of atmospheric-pressure PE-s-ALD of SiO2, our results demonstrate that infrared spectroscopy performed on exhaust gases is a valuable approach to quantify relevant process parameters, which can ultimately help evaluate and improve process performance.

| S-EPMC8607820 | biostudies-literature