Materials Science and X-Ray Diffraction

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Physics".

Deadline for manuscript submissions: closed (15 February 2021) | Viewed by 8699

Special Issue Editors


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Guest Editor
Dipartimento di Chimica, Sapienza Università di Roma, I-00185 Roma, Italy
Interests: ionic liquids; deep eutectic solvents; molecular liquids; computational chemistry; quantum mechanics methods; molecular simulations/dynamics; physical chemistry; X-Ray diffraction; infrared spectroscopy
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CNRS
Interests: Ionic liquids, molecular liquids, computational chemistry, quantum mechanics methods, molecular simulations/dynamics, physical chemistry, solids, excited states, multiscale approaches

Special Issue Information

Dear Colleagues,

This Special Issue is related to the investigation / characterization of the structural and dynamical properties of existing and newly synthesized materials using X-Ray diffraction. Indeed, the rise of time-resolved and high-flux X-ray techniques, like those available at Linear Accelerator and Synchrotron facilities, as well as the improvements in small- and wide angle laboratory instrumentations, has paved the way, in recent years, for very exciting and innovative studies on functional materials in their pure form or in mixture, as well as in various environments or in operando conditions. The role of symmetry (or asymmetry) in the tropicity of materials has proved to be very important in the response to external stimuli, as, for instance, temperature, pressure or tensile stress, and several examples of directional properties have been pointed out: linear and nonlinear elasticity, piezoelectricity and electrostriction, magnetic phenomena, to name a few. Techniques like in situ X-Ray microtomography have revealed the spatial distributions, orientations, alignment, and connectivity of the microstructural features of materials. Researchers working in this field, both from the experimental and theoretical side, are cordially invited to contribute original research papers or reviews to this Special Issue of Symmetry. A wide spectrum of compositions, including inorganic, organic, hybrid, 2D, nano, composite and textured materials, soft matter, a large number of potential functions–i.e. magnetic, optic, electronic and adaptive materials, in both traditional experiments under non-conventional conditions or in newly designed ones are eligible for this project.

Dr. Lorenzo Gontrani
Dr. Marco Campetella
Guest Editors

Manuscript Submission Information

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Keywords

  • X-Ray diffraction
  • 2D materials
  • Functional materials
  • Nanomaterials
  • Synchrotron
  • LINAC
  • X-FEL
  • Time resolved
  • Structure
  • Dynamics

Published Papers (3 papers)

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Research

12 pages, 2810 KiB  
Article
Room Temperature Syntheses of ZnO and Their Structures
by Domenica Tommasa Donia, Elvira Maria Bauer, Mauro Missori, Ludovica Roselli, Daniele Cecchetti, Pietro Tagliatesta, Lorenzo Gontrani and Marilena Carbone
Symmetry 2021, 13(4), 733; https://doi.org/10.3390/sym13040733 - 20 Apr 2021
Cited by 16 | Viewed by 2935
Abstract
ZnO has many technological applications which largely depend on its properties, which can be tuned by controlled synthesis. Ideally, the most convenient ZnO synthesis is carried out at room temperature in an aqueous solvent. However, the correct temperature values are often loosely defined. [...] Read more.
ZnO has many technological applications which largely depend on its properties, which can be tuned by controlled synthesis. Ideally, the most convenient ZnO synthesis is carried out at room temperature in an aqueous solvent. However, the correct temperature values are often loosely defined. In the current paper, we performed the synthesis of ZnO in an aqueous solvent by varying the reaction and drying temperatures by 10 °C steps, and we monitored the synthesis products primarily by XRD). We found out that a simple direct synthesis of ZnO, without additional surfactant, pumping, or freezing, required both a reaction (TP) and a drying (TD) temperature of 40 °C. Higher temperatures also afforded ZnO, but lowering any of the TP or TD below the threshold value resulted either in the achievement of Zn(OH)2 or a mixture of Zn(OH)2/ZnO. A more detailed Rietveld analysis of the ZnO samples revealed a density variation of about 4% (5.44 to 5.68 gcm−3) with the synthesis temperature, and an increase of the nanoparticles’ average size, which was also verified by SEM images. The average size of the ZnO synthesized at TP = TD = 40 °C was 42 nm, as estimated by XRD, and 53 ± 10 nm, as estimated by SEM. For higher synthesis temperatures, they vary between 76 nm and 71 nm (XRD estimate) or 65 ± 12 nm and 69 ± 11 nm (SEM estimate) for TP = 50 °C, TD = 40 °C, or TP = TD = 60 °C, respectively. At TP = TD = 30 °C, micrometric structures aggregated in foils are obtained, which segregate nanoparticles of ZnO if TD is raised to 40 °C. The optical properties of ZnO obtained by UV-Vis reflectance spectroscopy indicate a red shift of the band gap by ~0.1 eV. Full article
(This article belongs to the Special Issue Materials Science and X-Ray Diffraction)
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12 pages, 4040 KiB  
Article
In-Situ Energy Dispersive X-ray Reflectivity Applied to Polyoxometalate Films: An Approach to Morphology and Interface Stability Issues in Organic Photovoltaics
by Amanda Generosi, Marco Guaragno, Qirong Zhu, Anna Proust, Nicholas T. Barrett, Ludovic Tortech and Barbara Paci
Symmetry 2020, 12(8), 1240; https://doi.org/10.3390/sym12081240 - 28 Jul 2020
Cited by 2 | Viewed by 2305
Abstract
Organic solar cells, characterized by a symmetrical regular layered structure, are very promising systems for developing green, low cost, and flexible solar energy conversion devices. Despite the efficiencies being appealing (over 17%), the technological transfer is still limited by the low durability. Several [...] Read more.
Organic solar cells, characterized by a symmetrical regular layered structure, are very promising systems for developing green, low cost, and flexible solar energy conversion devices. Despite the efficiencies being appealing (over 17%), the technological transfer is still limited by the low durability. Several processes, in bulk and at interface, are responsible. The quick downgrading of the performance is due to a combination of physical and chemical degradations. These phenomena induce instability and a drop of performance in working conditions. Close monitoring of these processes is mandatory to understand the degradation pathways upon device operation. Here, an unconventional approach based on Energy Dispersive X-ray Reflectivity (ED-XRR) performed in-situ is used to address the role of Wells–Dawson polyoxometalate (K6-P2W18O62, hereafter K6-P2W18) as hole transporting layer in organic photovoltaics. The results demonstrate that K6-P2W18 thin films, showing ideal bulk and interface properties and superior optical/morphological stability upon prolonged illumination, are attractive candidates for the interface of durable OPV devices. Full article
(This article belongs to the Special Issue Materials Science and X-Ray Diffraction)
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12 pages, 3396 KiB  
Article
Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model
by Alessandro Mariani, Matteo Bonomo and Stefano Passerini
Symmetry 2019, 11(11), 1425; https://doi.org/10.3390/sym11111425 - 19 Nov 2019
Cited by 6 | Viewed by 2854
Abstract
Herein, we report on the theoretical and experimental investigation of the chemical equilibrium in a Ethylammonium Nitrate (EAN)/1,4-Diaminobutane (DAB) binary mixture displaying a significant excess of the latter component (namely, a 1:9 mole ratio). Both the neutral compounds, i.e., ethylamine (EtNH2) [...] Read more.
Herein, we report on the theoretical and experimental investigation of the chemical equilibrium in a Ethylammonium Nitrate (EAN)/1,4-Diaminobutane (DAB) binary mixture displaying a significant excess of the latter component (namely, a 1:9 mole ratio). Both the neutral compounds, i.e., ethylamine (EtNH2) and DAB, present very similar chemical properties, especially concerning their basic strength, resulting in a continuous jump of the proton from the ethylammonium to the diamine (and vice-versa). Due to the significant excess of DAB, the proton is (statistically) expected to be bound to one of its nitrogen atoms, leading to the formation of a new (ternary) mixture containing DAB (ca. 80%), ethylamine (ca. 10%) and 4-amino-1-butylammonium nitrate (ABAN, ca. 10%). This is probed by means of SAXS measurements, showing LqE (low q excess) that increases over time. This feature tends to stabilize after approximately one day. When the measurement is repeated after one year, the LqE feature shows an increased intensity. Based on the results of our simulations, we suggest that this phenomenon is likely due to partial ethylamine evaporation, pushing the equilibrium toward the formation of ABAN. Full article
(This article belongs to the Special Issue Materials Science and X-Ray Diffraction)
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