Search results for "Absorption"
showing 10 items of 2701 documents
Calculation of vibrationally resolved absorption and fluorescence spectra of the rylenes
2020
A generating function method was used to simulate the vibrationally resolved absorption and emission spectra of perylene, terrylene and quaterrylene. This method operates on the basis of adiabatic excitation energies and electronic ground and excited state vibrational frequencies. These parameters were calculated using density functional theory with the PBE0 functional for perylene and terrylene and with the BH-LYP functional for quaterrylene. The vertical excitation energies of the lower excited states were calculated using functionals with differing amounts of Hartree-Fock exchange. The optimal functional for each molecule was chosen by comparing these energies to literature excitation en…
Synthesis and characterization of GaN/ReS2, ZnS/ReS2 and ZnO/ReS2 core/shell nanowire heterostructures
2020
This research was funded by the ERDF project “Smart Metal Oxide Nanocoatings and HIPIMS Technology”, project number: 1.1.1.1/18/A/073. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART².
Local structure relaxation in nanocrystalline Ni1−xO thin films
2014
Abstract Non-stoichiometric nickel oxide (Ni 1 − x O) thin films were prepared by DC magnetron sputtering technique in mixed Ar/O 2 atmosphere and studied by synchrotron radiation Ni K-edge x-ray absorption spectroscopy, x-ray diffraction and scanning electron microscopy. The use of advanced modelling technique, combining classical molecular dynamics with ab initio multiple-scattering extended x-ray absorption fine structure calculations, allowed us to describe the structure relaxation and dynamics in nanocrystallites and to estimate their size and the concentration of nickel vacancies.
Metal-free organic dyes with di(1-benzothieno)[3,2-b:2′,3′-d]pyrrole as an auxiliary donor for efficient dye-sensitized solar cells: Effect of the mo…
2019
Abstract A series of novel di(1-benzothieno)[3,2-b:2′,3′-d]pyrrole (DBTP)-based organic dyes (WL5-10) with D-D-π-A or D-D-A-π-A configurations are designed and the relationship between the properties and molecular configurations of these organic dyes are studied systematically. WL5,7–8 with D-D-π-A configuration incorporating triphenylamine or phenothiazine as donor and DBTP as auxiliary donor and WL9-10 with D-D-A-π-A configuration incorporating benzothiadiazole as an auxiliary acceptor are synthesized to study the effect of the molecular engineering on the photovoltaic performance. WL5,7–8 exhibit similar absorption spectra and high molar extinction coefficient. Especially, the dye WL5 wi…
Dithienopyrrolobenzothiadiazole-based organic dyes for efficient dye-sensitized solar cells
2014
Four novel D–π–A metal-free organic dyes DTP1–4 containing a dithienopyrrolobenzothiadiazole (DTPBT) unit were synthesized and applied in dye-sensitized solar cells, where DTPBT was employed as a π-spacer for the first time. The photophysical, electrochemical and photovoltaic properties of the dyes were systematically investigated. The dyes DTP1–4 showed broad absorption spectra and high molar extinction coefficient, resulting in high light harvesting efficiency. In addition, the impacts of donors and the thiophene unit as an additional π-spacer were also studied. The results showed that the dye DTP4 with triphenylamine as the donor exhibited better photovoltaic performance than DTP1–3 with…
A comprehensive study of structure and properties of nanocrystalline zinc peroxide
2022
Abstract Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 nm was estimated by Rietveld refinement. The temperature-dependent local environment around zinc atoms was reconstructed using reverse Monte Carlo (RMC) analysis from the Zn K-edge X-ray absorption spectra. The indirect band gap of about 4.6 eV was found using optical absorption spectroscopy. Lattice dynamics of nano-ZnO2 was studied by infrared and Raman spectroscopy. In situ Raman measurements indicate the stability of nano-ZnO…
Microstructured electrodeposited polypyrrole–phthalocyanine hybrid material, from morphology to ammonia sensing
2012
Hybrid materials combining polypyrrole with ionic macrocycles as counterions are electrosynthesized at the surface of platinum interdigitated electrodes. The chemical composition of the hybrid films is characterized by infrared reflexion absorption spectroscopy (IRRAS) and glow discharge optical emission spectroscopy (GDOES) and their morphology is studied by a range of techniques such as optical topomicroscopy, scanning electron microscopy (SEM) and atomic force microscopy (AFM). The obtained films reveal to be more homogeneous, with smaller crystallites, compared to polypyrrole synthesized with small counterions. Finally, the films exhibit a higher sensitivity to ammonia, with a very good…
Structure and dynamics of water confined in silica hydrogels: X-ray scattering and dielectric spectroscopy studies.
2003
We have used a sol-gel technique to obtain optically transparent hydrogels in which water is confined within a 3D silica matrix. In this work we report X-ray scattering and dielectric spectroscopy measurements on samples having different aging times and compare them with previously obtained results with near-infrared (NIR) absorption spectroscopy. X-ray scattering at room temperature enables to characterize the structure and size of the matrix pores and the non-uniform distribution of water inside the hydrogel. Broad band dielectric spectroscopy in the temperature range 130-280 K enables to study water dynamics. In aged hydrogels two relaxations are clearly evident and show characteristic t…
Liquid–solid interfaces: structure and dynamics from spectroscopy and simulations
2014
Liquid–solid interfaces play an important role in a number of phenomena encountered in biological, chemical and physical processes. Surface-induced changes of the material properties are not only important for the solid support but also for the liquid itself. In particular, it is now well established that water at the interface is substantially different from bulk water, even in the proximity of apparently inert surfaces such as a simple metal. The complex chemistry at liquid–solid interfaces is typically fundamental to heterogeneous catalysis and electrochemistry, and has become especially topical in connection with the search for new materials for energy production. A quite remarkable exa…
Helium gas pressure cell for pressures up to 1 kbar (0.1 GPa) in conjunction with the cold head of a closed-cycle He refrigerator
1997
A helium gas pressure cell for pressures up to 1 kbar (0.1 GPa) has been developed in conjunction with a closed-cycle He refrigerator allowing variable temperatures between 15 and 300 K. Both cell and refrigerator are equipped with optical windows suitable for photophysical measurements, such as temperature- and pressure-dependent absorption spectroscopy or laser flash photolysis. Examples of measurements on iron(II) spin-crossover systems are given. In these compounds, comparatively small external pressures induce significant changes in the thermodynamic equilibrium as well as in the relaxation dynamics.