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Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (20 June 2023) | Viewed by 10598

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Dr. Ankica Šarić

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Division of Materials Physics, Centre of Excellence for Advanced Materials and Sensing Device, Ruđer Bošković Institute, Bijenička cesta 54, 10002 Zagreb, Croatia
Interests: materials science; ZnO nanoparticle synthesis and characterization; integrated experimental DFT research
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Dear Colleagues,

Zinc oxide has attracted worldwide research interest due to its low cost and toxicity, biocompatibility, and high efficiency in the heterogeneous photocatalytic reaction of organic contaminants. For highly technical, biomedical or photocatalytic applications, developing a size- and morphology-controlled ZnO synthesis route is of utmost importance due to the fact that the multifunctional behavior of ZnO particles is related to their size and morphology. The multifunctional behavior of ZnO particles is determined, in part, by the electronic structure, which is dependent on size, shape, and crystallographic facets on the particle surfaces. Correlating the results of both theoretical and experimental studies makes it possible to connect them with general conclusions regarding preferential growth changes in crystallite domains as well as overall particle shape depending on the subtle preparation conditions.

The Special Issue on “Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach” will provide readers with up-to-date information on recent progress in the field of ZnO investigations, along with detailed microstructural, optical, and photocatalytic measurements, using an integrated experimental–theoretical approach.

I particularly encourage contributions on the combination of experimental and theoretical studies in order to get a deeper insight into the growth mechanism and photocatalytic behavior of ZnO nano- and microstructures and achieve a good control of their size and morphology.

Dr. Ankica Šarić
Guest Editor

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Keywords

ZnO nanoparticles
X-ray diffraction
FE SEM/TEM microscopy
density functional calculations (DFT)
photocatalytic efficiency
optical properties
crystal growth

Published Papers (6 papers)

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Research

15 pages, 3546 KiB

Open AccessArticle

Chemical Pressure Effect on the Stabilization of Rock-Salt ZnO—Li_n−2MeO_n−1 Solid Solutions Synthesized at High Pressure

by Petr S. Sokolov, Andrey N. Baranov and Vladimir L. Solozhenko

Materials 2023, 16(15), 5336; https://0-doi-org.brum.beds.ac.uk/10.3390/ma16155336 - 29 Jul 2023

Viewed by 639

Abstract

Metastable ZnO—Li_n−2MeO_n−1 (Me = Sc³⁺, Ti⁴⁺, Ta⁵⁺) solid solutions with a rock-salt structure were synthesized through the solid-state reaction of ZnO with Li_n−2Meⁿ⁺O_n−1 (n = 3, 4, 5) complex oxides at 7.7 GPa and 1300–1500 K. In all investigated systems, single-phase rock-salt solid solutions can be quenched down to ambient conditions in a wide (up to 80 mol% ZnO) concentration range. The phase composition, thermal stability, and thermal expansion of the recovered rock-salt solid solutions were studied by synchrotron powder X-ray diffraction. At ambient pressure, these solid solutions exhibit high thermal stability (up to 1000 K), with the decomposition temperature and decomposition products depending on the nature of the multiple charge cations. Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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20 pages, 4243 KiB

Open AccessArticle

Synthesis, Characteristics, and Effect of Zinc Oxide and Silver Nanoparticles on the In Vitro Regeneration and Biochemical Profile of Chrysanthemum Adventitious Shoots

by Alicja Tymoszuk, Natalia Sławkowska, Urszula Szałaj, Dariusz Kulus, Małgorzata Antkowiak and Jacek Wojnarowicz

Materials 2022, 15(22), 8192; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15228192 - 18 Nov 2022

Cited by 6 | Viewed by 1757

Abstract

Studies on nanoparticles’ effects on plants are relevant for horticulture. This study aimed to test the influence of zinc oxide submicron particles (ZnO SMPs), zinc oxide nanoparticles (ZnO NPs), and zinc oxide nanoparticles combined with silver nanoparticles (ZnO+1%Ag NPs) applied at 100 and 500 mg·L⁻¹ on the regeneration and biochemical activity of adventitious shoots in Chrysanthemum × morifolium (Ramat.) Hemsl. ‘UTP Burgundy Gold’ and ‘UTP Pinky Gold’. The original microwave solvothermal synthesis and characteristics of the ZnO samples were described. Internodes were cultured on the MS medium with 0.6 mg∙L⁻¹ 6-benzylaminopurine (BAP) and 2 mg∙L⁻¹ indole-3-acetic acid (IAA). In ‘UTP Burgundy Gold’, the highest shoot regeneration efficiency was obtained for 100 mg·L⁻¹ ZnO SMPs and 500 mg·L⁻¹ ZnO NPs treatments (6.50 and 10.33 shoots per explant, respectively). These shoots had high or moderate chlorophyll and carotenoid contents. In ‘UTP Pinky Gold’, the highest shoot number was produced in the control (12.92), for 500 mg·L⁻¹ ZnO SMPs (12.08) and 500 mg·L⁻¹ ZnO NPs (10.42). These shoots had increased chlorophyll (a+b)-to-carotenoid ratios. In ‘UTP Pinky Gold’, the ZnO SMPs and ZnO NPs affected the anthocyanins biosynthesis, whereas ZnO + 1%Ag NPs decreased the phenolics accumulation. These results are important for the improvement of chrysanthemum micropropagation. Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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18 pages, 4771 KiB

Open AccessArticle

In Situ Observation of ZnO Nanoparticle Formation by a Combination of Time-Resolved X-ray Absorption Spectroscopy and X-ray Diffraction

by Franz Eckelt, Patrick Rothweiler, Frederic Braun, Lukas Voss, Ankica Šarić, Martina Vrankić and Dirk Lützenkirchen-Hecht

Materials 2022, 15(22), 8186; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15228186 - 18 Nov 2022

Cited by 2 | Viewed by 1480

Abstract

The formation of ZnO nanomaterials from different Zn acetylacetonate precursor solutions was studied in situ by employing simultaneous, time-resolved X-ray diffraction (XRD) and X-ray absorption spectroscopy (EXAFS) at the Zn K-edge. The precursor solutions were heated from room temperature to the desired reaction temperatures in a hermetically sealed cell dedicated to X-ray experiments. In general, the first indications for the formation of hexagonal ZnO were found for elevated temperatures of about 80 °C both by XRD and EXAFS, and the contributions increase with temperature and time. However, no reaction intermediates could be proved in addition to the Zn precursors and the formed hexagonal ZnO materials. Furthermore, the results show that the efficiency of the reaction, i.e., the conversion of the precursor material to the ZnO product, strongly depends on the solvent used and the reaction temperature. ZnO formation is accelerated by an increased temperature of 165 °C and the use of 1-octanol, with a conversion to ZnO of more than 80% after only a ca. 35 min reaction time according to a detailed analysis of the EXAFS data. For comparison, an identical concentration of Zn acetylacetonate in water or dilute alkaline NaOH solutions and a reaction temperature of around 90 °C leads to a smaller conversion of approximately 50% only, even after several hours of reaction. The particle size determined from XRD for different orientations shows a preferred orientation along the c-direction of the hexagonal crystal system, as well in accordance with scanning electron microscopy. The LaMer model explained this highly non-uniform growth of needle-like ZnO crystallites. Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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18 pages, 5706 KiB

Open AccessArticle

Magnetic Domain Characterization and Physical Properties of Gd-Doped and (Gd, Al) Co-Doped ZnO Thin Films

by Nur Amaliyana Raship, Siti Nooraya Mohd Tawil, Nafarizal Nayan, Khadijah Ismail, Anis Suhaili Bakri, Zulkifli Azman and Faezahana Mohkhter

Materials 2022, 15(22), 8025; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15228025 - 14 Nov 2022

Cited by 3 | Viewed by 1528

Abstract

Undoped ZnO, Gd-doped ZnO with various doping concentration (1, 3, 5, and 7 at%), and 3 at% (Gd, Al) co-doped ZnO films were prepared on a glass substrate using the co-reactive sputtering method. The influence of the doping and co-doping process on the films was characterized using X-ray diffraction, FESEM, EDX, MFM, VSM, UV–VIS spectroscopy, and the Hall Effect measurement at room temperature. XRD study confirmed that the Gd and Al ions are incorporated into a ZnO lattice. EDX analysis confirmed the existence of Zn, O, Al, and Gd elements in the prepared Gd-doped ZnO and (Gd, Al) co-doped ZnO films, which suggests the successful doping procedure. All the deposited films obtained maximum optical transmittance above 80%, showing a high transparency of the films in the visible region. The optical band gap was found red-shifted from 3.11 to 3.21 eV with the increase in Gd doping concentration. The increase in band gap energy from 3.14 eV to 3.16 eV was obtained for 3 at% Gd and 3 at% (Gd, Al) co-doped ZnO films. The MFM measurement proved the existence of room-temperature ferromagnetism and spin polarization in Gd and (Gd, Al) co-doped ZnO films. By co-doping with Al, the result obtained from MFM shows the enhancement of magnetic properties, as it exhibited a smaller domain size with a shorter magnetic correlation length L, a larger phase shift Φ_rms, and the highest value of δf_rms compared to the sample with 3 at% Gd incorporated into ZnO. The carrier concentration and electrical conductivity increased with the increase in Gd concentration, whereas the electrical resistivity and hall mobility showed a reverse trend. The similar trend of results obtained for 3 at% (Gd, Al) co-doped ZnO as compared to 3 at% Gd-doped ZnO also indicates greater electrical properties after a shallow donor such as aluminum was incorporated into Gd-doped ZnO thin films. In conclusion, for future applications, one should consider the possible influence of other types of shallow donor incorporation in an attempt to enhance the properties of new types of diluted magnetic semiconductors (DMSs). Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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13 pages, 2710 KiB

Open AccessArticle

Electronic and Optical Properties of Rocksalt Mg_1−xZn_xO and Wurtzite Zn_1−xMg_xO with Varied Concentrations of Magnesium and Zinc

by Yin-Pai Lin, Sergei Piskunov, Laima Trinkler, Mitch Ming-Chi Chou and Liuwen Chang

Materials 2022, 15(21), 7689; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15217689 - 01 Nov 2022

Viewed by 1186

Abstract

The structural, electronic and optical properties of rocksalt Mg

_{1 - x}

_{x}

O and wurtzite Zn

_{1 - x}

_{x}

O with the concentration of Zn and Mg varying from 0.125 to 0.875 were investigated using density functional theory (DFT), [...] Read more.

The structural, electronic and optical properties of rocksalt Mg

_{1 - x}

_{x}

O and wurtzite Zn

_{1 - x}

_{x}

O with the concentration of Zn and Mg varying from 0.125 to 0.875 were investigated using density functional theory (DFT), DFT+U, linear response theory and the Bethe–Salpeter equation. According to the experimental band gap for varied concentrations of magnesium and zinc, modeling the supercell was utilized for the varied concentrations of Mg/Zn/O compounds in order to not only avoid constructing the complicated interface systems that are observed in the experiments but also take into account the excitonic effects that usually require huge computational resources. From the calculated density of states, the Zn states are highly related to the edge of the conduction band minimum and responsible for the width of bandgap. In addition, the contribution of Zn–d states is below expectations as they are located away from the VBM. As for the optical response, an increase in Zn concentration would cause a red-shifted spectrum, on the whole. In contrast, the higher concentration of Mg also triggers the blue-shift of the optical spectrum. In addition, anisotropic properties could be found in the spectrum with consideration of the excitonic effects, whereas there is no apparent difference in optical response based on linear response theory. In addition, the optical features of this work reflect the characteristic peaks of the literature around the absorption onset. Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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18 pages, 4138 KiB

Open AccessArticle

ZnO Semiconductor Nanoparticles and Their Application in Photocatalytic Degradation of Various Organic Dyes

by Priscy Alfredo Luque-Morales, Alejandra Lopez-Peraza, Osvaldo Jesus Nava-Olivas, Guillermo Amaya-Parra, Yolanda Angelica Baez-Lopez, Victor Manuel Orozco-Carmona, Horacio Edgardo Garrafa-Galvez and Manuel de Jesus Chinchillas-Chinchillas

Materials 2021, 14(24), 7537; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14247537 - 08 Dec 2021

Cited by 41 | Viewed by 3177

Abstract

The biosynthesis of oxide semiconductor nanoparticles (NPs) using materials found in nature opens a wide field of study focused on sustainability and environmental protection. Biosynthesized NPs have the capacity to eliminate organic dyes, which pollute water and cause severe damage to the environment. In the present work, the green synthesis of zinc oxide (ZnO) NPs was carried out using Capsicum annuum var. Anaheim extract. The photocatalytic elimination of methylene blue (MB), methyl orange (MO), and Rhodamine B (RhB) in UV radiation was evaluated. The materials were characterized by scanning and transmission electron microscopy (SEM and TEM) and SEM-coupled energy dispersive spectroscopy (EDS), attenuated total reflectance-infrared (ATR-IR), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), Photoluminescence (PL), and ultraviolet-visible spectroscopy (UV-Vis). The TEM analysis showed the NPs have an average size of 40 nm and quasi-spherical shape. ATR-IR showed the ZnO NPs contained functional groups from the extract. The analysis through XRD indicated that the NPs have a hexagonal zincite crystal structure with an average crystallite size of approximately 17 nm. The photoluminescence spectrum (PL) presented an emission band at 402 nm. From the UV-Vis spectra and TAUC model, the band-gap value was found to be 2.93 eV. Finally, the photocatalytic assessment proved the ZnO NPs achieved 100% elimination of MB at 60 min exposure, and 85 and 92% degradation of MO and RhB, respectively, at 180 min. This indicates that ZnO NPs, in addition to using a friendly method for their synthesis, manage to have excellent photocatalytic activity in the degradation of various organic pollutants. Full article

(This article belongs to the Special Issue Frontiers in Synthesis of Zinc Oxides: Experimental and Theoretical Approach)

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