Florentina Monica Raduly, V. Rădițoiu, Alina Raditoiu, Maria Grapin, R. Fierăscu, I. Răut, Mariana Constantin
Natural clay minerals are among the most versatile materials used in the biomedical field. Palygorskite has found various applications in this field, from the treatment of diarrheal diseases in the past to materials with antibacterial properties and platforms carrying bioactive compounds used in the treatment of diseases, cosmetic and healthcare products in the present. In this study, a possible delivery method of some bioactive asymmetric β-diketonic compounds is presented. Palygorskite modified with amphionic groups (P) and copper ions (PCu) was used as a platform to load bioactive curcumin derivatives (1 and 2). By varying the copper ions, the amounts of charged active compounds were monitored. Studies have shown that the hybrid materials resulting from the loading of 1 and 2 compounds on palygorskite with 30% copper ions (PCu30) can be used as delivery methods for these asymmetric curcumin derivatives, while palygorskite with 50% copper ions(PCu50) loaded with the same type of bioactive compounds has antibacterial properties.
{"title":"Functionalized Palygorskite as a Delivery Platforms for Bioactive Asymmetric Beta-Diketone Dyes","authors":"Florentina Monica Raduly, V. Rădițoiu, Alina Raditoiu, Maria Grapin, R. Fierăscu, I. Răut, Mariana Constantin","doi":"10.3390/cryst14070659","DOIUrl":"https://doi.org/10.3390/cryst14070659","url":null,"abstract":"Natural clay minerals are among the most versatile materials used in the biomedical field. Palygorskite has found various applications in this field, from the treatment of diarrheal diseases in the past to materials with antibacterial properties and platforms carrying bioactive compounds used in the treatment of diseases, cosmetic and healthcare products in the present. In this study, a possible delivery method of some bioactive asymmetric β-diketonic compounds is presented. Palygorskite modified with amphionic groups (P) and copper ions (PCu) was used as a platform to load bioactive curcumin derivatives (1 and 2). By varying the copper ions, the amounts of charged active compounds were monitored. Studies have shown that the hybrid materials resulting from the loading of 1 and 2 compounds on palygorskite with 30% copper ions (PCu30) can be used as delivery methods for these asymmetric curcumin derivatives, while palygorskite with 50% copper ions(PCu50) loaded with the same type of bioactive compounds has antibacterial properties.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":" 59","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141825307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. Krawczyk, Bartosz Sułek, Adam Kokosza, Marcin Lijewski, Nikolaos Kuźniar, Marcin Majewski, M. Goły
This paper presents the effect of the complex strain state resulting from the asymmetric rolling of TRB products on the changes and distribution of the stress state in the material. The evaluation of the stress state in the material was based on measurements of the magnetoelastic parameter (MP) using the Barkhausen magnetic noise method. The key characteristics of the material under study that enabled the use of changes in the MP parameter to assess the stress state were ferromagnetism and a lack of texture. The first of these enabled the detection of the magnetic signals produced when a magnetic field is applied to the material, causing magnetic domains to align and sudden changes in magnetization. On the other hand, the absence of texture in the material precluded the occurrence of magnetocrystalline anisotropy, which could disturb the results of measurements of the magnetoelastic parameter in the material. In order to determine these features in the material under study, its chemical composition was determined, and a phase analysis was carried out using the X-ray diffraction method. The results of these tests showed the possibility of determining the stress state of the material by means of changes in the values of the MP parameter. On this basis, it was shown that in the TRB strips studied, there is a complex state of stress, the values of which and the nature of the changes depending on the direction of the measurements carried out, as well as on the amount of rolling reduction in the studied area of the strip.
{"title":"The Estimation of the Stress State of the Iron Alloy Strip Material by the Barkhausen Noise Method","authors":"J. Krawczyk, Bartosz Sułek, Adam Kokosza, Marcin Lijewski, Nikolaos Kuźniar, Marcin Majewski, M. Goły","doi":"10.3390/cryst14060495","DOIUrl":"https://doi.org/10.3390/cryst14060495","url":null,"abstract":"This paper presents the effect of the complex strain state resulting from the asymmetric rolling of TRB products on the changes and distribution of the stress state in the material. The evaluation of the stress state in the material was based on measurements of the magnetoelastic parameter (MP) using the Barkhausen magnetic noise method. The key characteristics of the material under study that enabled the use of changes in the MP parameter to assess the stress state were ferromagnetism and a lack of texture. The first of these enabled the detection of the magnetic signals produced when a magnetic field is applied to the material, causing magnetic domains to align and sudden changes in magnetization. On the other hand, the absence of texture in the material precluded the occurrence of magnetocrystalline anisotropy, which could disturb the results of measurements of the magnetoelastic parameter in the material. In order to determine these features in the material under study, its chemical composition was determined, and a phase analysis was carried out using the X-ray diffraction method. The results of these tests showed the possibility of determining the stress state of the material by means of changes in the values of the MP parameter. On this basis, it was shown that in the TRB strips studied, there is a complex state of stress, the values of which and the nature of the changes depending on the direction of the measurements carried out, as well as on the amount of rolling reduction in the studied area of the strip.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"13 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Martina I. Peeva, Maya G. Georgieva, A. Balacheva, M. Ponticelli, Ivan P. Bogdanov, Tsonko Kolev, L. Milella, H. Stammler, Nikolay T. Tzvetkov
Type II topoisomerases (TOP2s) play a key role in altering the DNA topology by transiently cleaving both strands of a DNA duplex. Therefore, increased TOP2 activity is associated with many cancers. Herein, we present the synthesis, structural characterization, virtual screening, and structural exploration, as well as evaluation of the antiproliferative effects of two new 4-substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile derivatives with potential application in the drug design of isoform-specific TOP2 inhibitors. Both compounds 1 and 2 were verified by ESI-TOF-MS, NMR, and single-crystal X-ray diffraction (SCXRD) analysis. Furthermore, we applied our recently proposed SCXRD/HYdrogen DEsolvation (HYDE) technology platform in order to perform molecular modeling, virtual screening, and structural exploration with 1 and 2. For this purpose, we used the crystal structure of human TOP2β complexed to DNA and the anticancer drug etoposide. Moreover, we further evaluated the antiproliferative activity of 1 and 2 on human hepatocarcinoma HepG2 cells and compared the observed effects with those of the reference hTOP2β inhibitor etoposide. Based on the obtained results, compounds 1 and 2 showed a virtually higher binding affinity (Ki HYDE values) over etoposide towards hTOP2β but lower antiproliferative activity compared to those of etoposide.
II 型拓扑异构酶（TOP2）通过瞬时裂解 DNA 双链的两条链，在改变 DNA 拓扑结构方面发挥着关键作用。因此，TOP2 活性的增加与许多癌症有关。在此，我们介绍了两种新的 4 取代 2-(5,5-二甲基-3-苯乙烯基环己烷-2-亚烯基)丙二腈衍生物的合成、结构表征、虚拟筛选、结构探索以及抗增殖作用的评估，这两种衍生物有望应用于同种异构体特异性 TOP2 抑制剂的药物设计。化合物 1 和 2 均通过了 ESI-TOF-MS、NMR 和单晶 X 射线衍射（SCXRD）分析的验证。此外，我们还应用了最近提出的 SCXRD/HYdrogen DEsolvation (HYDE) 技术平台，对 1 和 2 进行了分子建模、虚拟筛选和结构探索。为此，我们使用了人 TOP2β 与 DNA 和抗癌药物依托泊苷复合物的晶体结构。此外，我们还进一步评估了 1 和 2 对人肝癌 HepG2 细胞的抗增殖活性，并将观察到的效果与参考 hTOP2β 抑制剂依托泊苷的效果进行了比较。根据所得结果，化合物 1 和 2 与依托泊苷相比，与 hTOP2β 的结合亲和力（Ki HYDE 值）更高，但与依托泊苷相比，抗增殖活性较低。
{"title":"Crystal Structures, Molecular Docking and In Vitro Investigations of Two 4-Substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile Derivatives as Potential Topoisomerase II Inhibitors","authors":"Martina I. Peeva, Maya G. Georgieva, A. Balacheva, M. Ponticelli, Ivan P. Bogdanov, Tsonko Kolev, L. Milella, H. Stammler, Nikolay T. Tzvetkov","doi":"10.3390/cryst14060496","DOIUrl":"https://doi.org/10.3390/cryst14060496","url":null,"abstract":"Type II topoisomerases (TOP2s) play a key role in altering the DNA topology by transiently cleaving both strands of a DNA duplex. Therefore, increased TOP2 activity is associated with many cancers. Herein, we present the synthesis, structural characterization, virtual screening, and structural exploration, as well as evaluation of the antiproliferative effects of two new 4-substituted 2-(5,5-dimethyl-3-styrylcyclohex-2-enylidene)malononitrile derivatives with potential application in the drug design of isoform-specific TOP2 inhibitors. Both compounds 1 and 2 were verified by ESI-TOF-MS, NMR, and single-crystal X-ray diffraction (SCXRD) analysis. Furthermore, we applied our recently proposed SCXRD/HYdrogen DEsolvation (HYDE) technology platform in order to perform molecular modeling, virtual screening, and structural exploration with 1 and 2. For this purpose, we used the crystal structure of human TOP2β complexed to DNA and the anticancer drug etoposide. Moreover, we further evaluated the antiproliferative activity of 1 and 2 on human hepatocarcinoma HepG2 cells and compared the observed effects with those of the reference hTOP2β inhibitor etoposide. Based on the obtained results, compounds 1 and 2 showed a virtually higher binding affinity (Ki HYDE values) over etoposide towards hTOP2β but lower antiproliferative activity compared to those of etoposide.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bruce Wang, Antonio Bianconi, Ian D. R. Mackinnon, Jose A. Alarco
The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that showed evidence of superlattice vibrations at low (THz) frequencies. For CaC6, superlattices have previously been invoked to explain the ARPES data. A superlattice along the hexagonal c-axis direction is also illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine-modulated electronic bands. Inspection of the cosine band revealed that the cosine function has a small (meV) energy difference between the bonding and antibonding regions, relative to a midpoint non-bonding energy. Fermi surface nesting was apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identified phonon vectors for the conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. A detailed analysis of this Fermi surface nesting provided accurate estimates of the superconducting gaps for CaC6 with the change in applied pressure. The recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.
通过对 2c 双六边形超晶格的 DFT 计算，我们重新审视了 CaC6 的超导性与压力和钙同位素组成的函数关系。超晶格的引入源于之前对其他超导体进行同步辐射吸收和拉曼光谱研究的结果，这些结果表明在低（太赫兹）频率下存在超晶格振动的证据。对于 CaC6，超晶格曾被用来解释 ARPES 数据。沿六边形 c 轴方向的超晶格也说明了原子轨道的对称性和周期性，包括余弦调制电子带所暗示的成键和反键 s 轨道特性。对余弦带的检查发现，相对于非键合能量中点，键合区和反键合区之间的余弦函数能量差很小（meV）。在使用超晶格结构适当折叠的费米面中，费米面嵌套是显而易见的。嵌套关系确定了费米面两侧耦合电子之间能量守恒和相位一致性的声子矢量。通过对费米面嵌套的详细分析，可以准确估算出 CaC6 的超导间隙随外加压力的变化而变化。在斜方体或六边形表征中识别超晶格，为 CaC6 的超导性和电子-声子耦合提供了一致的机理见解。
{"title":"Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC6","authors":"Bruce Wang, Antonio Bianconi, Ian D. R. Mackinnon, Jose A. Alarco","doi":"10.3390/cryst14060499","DOIUrl":"https://doi.org/10.3390/cryst14060499","url":null,"abstract":"The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that showed evidence of superlattice vibrations at low (THz) frequencies. For CaC6, superlattices have previously been invoked to explain the ARPES data. A superlattice along the hexagonal c-axis direction is also illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine-modulated electronic bands. Inspection of the cosine band revealed that the cosine function has a small (meV) energy difference between the bonding and antibonding regions, relative to a midpoint non-bonding energy. Fermi surface nesting was apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identified phonon vectors for the conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. A detailed analysis of this Fermi surface nesting provided accurate estimates of the superconducting gaps for CaC6 with the change in applied pressure. The recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"22 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules.
{"title":"Novel Salts of Heterocyclic Polyamines and 5-Sulfosalicylic Acid: Synthesis, Crystal Structure, and Hierarchical Supramolecular Interactions","authors":"J. Bojarska, Krzysztof Łyczko, Adam Mieczkowski","doi":"10.3390/cryst14060497","DOIUrl":"https://doi.org/10.3390/cryst14060497","url":null,"abstract":"A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"67 16","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Crystallization plays a crucial role in defining the quality and functionality of products across various industries, including pharmaceutical, food and beverage, and chemical manufacturing. The process’s efficiency and outcome are significantly influenced by solute–solvent interactions, which determine the crystalline product’s purity, size, and morphology. These attributes, in turn, impact the product’s efficacy, safety, and consumer acceptance. Traditional methods of optimizing crystallization conditions are often empirical, time-consuming, and less adaptable to complex chemical systems. This research addresses these challenges by leveraging machine learning techniques to predict and optimize solute–solvent interactions, thereby enhancing crystallization outcomes. This review provides a novel approach to understanding and controlling crystallization processes by integrating supervised, unsupervised, and reinforcement learning models. Machine learning not only improves product the quality and manufacturing efficiency but also contributes to more sustainable industrial practices by minimizing waste and energy consumption.
{"title":"Machine Learning Methods to Improve Crystallization through the Prediction of Solute–Solvent Interactions","authors":"Aatish Kandaswamy, S. Schwaminger","doi":"10.3390/cryst14060501","DOIUrl":"https://doi.org/10.3390/cryst14060501","url":null,"abstract":"Crystallization plays a crucial role in defining the quality and functionality of products across various industries, including pharmaceutical, food and beverage, and chemical manufacturing. The process’s efficiency and outcome are significantly influenced by solute–solvent interactions, which determine the crystalline product’s purity, size, and morphology. These attributes, in turn, impact the product’s efficacy, safety, and consumer acceptance. Traditional methods of optimizing crystallization conditions are often empirical, time-consuming, and less adaptable to complex chemical systems. This research addresses these challenges by leveraging machine learning techniques to predict and optimize solute–solvent interactions, thereby enhancing crystallization outcomes. This review provides a novel approach to understanding and controlling crystallization processes by integrating supervised, unsupervised, and reinforcement learning models. Machine learning not only improves product the quality and manufacturing efficiency but also contributes to more sustainable industrial practices by minimizing waste and energy consumption.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"3 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.
{"title":"Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right","authors":"Martin Lutz, Tom W. Müller","doi":"10.3390/cryst14060498","DOIUrl":"https://doi.org/10.3390/cryst14060498","url":null,"abstract":"With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"7 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dmitriy Sofich, Alexandra Myasnikova, A. Bogdanov, Viktorija Pankratova, V. Pankratov, Ekaterina Kaneva, Roman Shendrik
The single crystals of CsI-Yb2+ were grown, and their spectroscopic studies were conducted. The observed luminescence in CsI-Yb2+ is due to 5d–4f transitions in Yb2+ ions. Using time-resolved spectroscopy, spin-allowed and spin-forbidden radiative transitions of ytterbium ions at room temperature were found. The excitation spectra of Yb2+ luminescence bands were obtained in the range of 3–45 eV. The mechanism of charge compensation of Yb2+ ions in a CsI crystal was also studied, the spectrum of the thermally stimulated depolarization current was measured, and the activation energies of the two observed peaks were calculated. These peaks belong to impurity–vacancy complexes in two different positions. The charge compensation of Yb2+ occurs via cation vacancies in the nearest-neighbor and next-nearest-neighbor positions.The Yb2+ ions are promising dopants for CsI scintillators and X-ray phosphors in combination with SiPM photodetectors.
{"title":"Crystal Growth and Spectroscopy of Yb2+-Doped CsI Single Crystal","authors":"Dmitriy Sofich, Alexandra Myasnikova, A. Bogdanov, Viktorija Pankratova, V. Pankratov, Ekaterina Kaneva, Roman Shendrik","doi":"10.3390/cryst14060500","DOIUrl":"https://doi.org/10.3390/cryst14060500","url":null,"abstract":"The single crystals of CsI-Yb2+ were grown, and their spectroscopic studies were conducted. The observed luminescence in CsI-Yb2+ is due to 5d–4f transitions in Yb2+ ions. Using time-resolved spectroscopy, spin-allowed and spin-forbidden radiative transitions of ytterbium ions at room temperature were found. The excitation spectra of Yb2+ luminescence bands were obtained in the range of 3–45 eV. The mechanism of charge compensation of Yb2+ ions in a CsI crystal was also studied, the spectrum of the thermally stimulated depolarization current was measured, and the activation energies of the two observed peaks were calculated. These peaks belong to impurity–vacancy complexes in two different positions. The charge compensation of Yb2+ occurs via cation vacancies in the nearest-neighbor and next-nearest-neighbor positions.The Yb2+ ions are promising dopants for CsI scintillators and X-ray phosphors in combination with SiPM photodetectors.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"19 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141102416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Oxygen vacancies (Vo) can significantly degrade the electrical properties of indium oxide (In2O3) thin films, thus limiting their application in the field of ultraviolet detection. In this work, the Vo is effectively suppressed by adjusting the Trimethylindium (TMIn) flow rate (fTMIn). In addition, with the reduction of the fTMIn, the background carrier concentration and the roughness of the film decrease gradually. And a smooth In2O3 thin film with roughness of 0.44 nm is obtained when the fTMIn is 5 sccm. The MSM photodetectors (PDs) are constructed based on In2O3 thin films with different fTMIn to investigate the opto-electric characteristics of the films. The dark current of the PDs is significantly reduced by five orders from 100 mA to 0.28 μA with the reduction of the fTMIn from 50 sccm to 5 sccm. In addition, the photo response capacity of PDs is dramatically enhanced. The photo-to-dark current ratio (PDCR) increases from 0 to 2589. Finally, the PD with the fTMIn of 5 sccm possesses a record-high responsivity of 2.53 × 103 AW−1, a high detectivity of 5.43 × 107 Jones and a high EQE of 9383 × 100%. Our work provides an important reference for the fabrication of high-sensitivity UV PDs.
{"title":"Ultrahigh Responsivity In2O3 UVA Photodetector through Modulation of Trimethylindium Flow Rate","authors":"Yifei Li, Tiwei Chen, Yongjian Ma, Yu Hu, Li Zhang, Xiaodong Zhang, Jinghang Yang, Lu Wang, Huanyu Zhang, Changling Yan, Zhongming Zeng, Baoshun Zhang","doi":"10.3390/cryst14060494","DOIUrl":"https://doi.org/10.3390/cryst14060494","url":null,"abstract":"Oxygen vacancies (Vo) can significantly degrade the electrical properties of indium oxide (In2O3) thin films, thus limiting their application in the field of ultraviolet detection. In this work, the Vo is effectively suppressed by adjusting the Trimethylindium (TMIn) flow rate (fTMIn). In addition, with the reduction of the fTMIn, the background carrier concentration and the roughness of the film decrease gradually. And a smooth In2O3 thin film with roughness of 0.44 nm is obtained when the fTMIn is 5 sccm. The MSM photodetectors (PDs) are constructed based on In2O3 thin films with different fTMIn to investigate the opto-electric characteristics of the films. The dark current of the PDs is significantly reduced by five orders from 100 mA to 0.28 μA with the reduction of the fTMIn from 50 sccm to 5 sccm. In addition, the photo response capacity of PDs is dramatically enhanced. The photo-to-dark current ratio (PDCR) increases from 0 to 2589. Finally, the PD with the fTMIn of 5 sccm possesses a record-high responsivity of 2.53 × 103 AW−1, a high detectivity of 5.43 × 107 Jones and a high EQE of 9383 × 100%. Our work provides an important reference for the fabrication of high-sensitivity UV PDs.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"11 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141099623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marcos Palacios Bonilla, Godofredo García Salgado, Antonio Coyopol Solís, Román Romano Trujillo, Fabiola Gabriela Nieto Caballero, Enrique Rosendo Andrés, Crisóforo Morales Ruíz, Justo Miguel Gracia Jiménez, Reina Galeazzi Isasmendi
In this work, optical–structural and morphological behavior when Nd is incorporated into ZnO is studied. ZnO and Nd-doped ZnO (ZnO-Nd) films were deposited at 900 °C on Silicon n-type substrates (100) by using the Hot Filament Chemical Vapor Deposition (HFCVD) technique. For this, pellets were made by from powders of ZnO(s) and a mixture of ZnO(s):Nd(OH)3(s). The weight percent of the mixture ZnO:Nd(OH)3 in the pellet is 1:3. The gaseous precursor generation was carried out by chemical decomposition of the pellets using atomic hydrogen which was produced by a tungsten filament at 2000 °C. For the ZnO film, diffraction planes (100), (002), (101), (102), (110), and (103) were found by XRD. For the ZnO-Nd film, its planes are displaced, indicating the incorporation of Nd into the ZnO. EDS was used to confirm the Nd in the ZnO-Nd film with an atomic concentration (at%) of Nd = 10.79. An improvement in photoluminescence is observed for the ZnO-Nd film; this improvement is attributed to an increase in oxygen vacancies due to the presence of Nd. The important thing about this study is that by the HFCVD method, ZnO-Nd films can be obtained easily and with very short times; in addition, some oxide compounds can be obtained individually as initial precursors, which reduces the cost compared to other techniques. Something interesting is that the incorporation of Nd into ZnO by this method has not yet been studied, and depending on the method used, the PL of ZnO with Nd can increase or decrease, and by the HFCVD method the PL of the ZnO film, when Nd is incorporated, increases more than 15 times compared to the ZnO film.
{"title":"Influence of the Incorporation of Nd in ZnO Films Grown by the HFCVD Technique to Enhance Photoluminiscence Due to Defects","authors":"Marcos Palacios Bonilla, Godofredo García Salgado, Antonio Coyopol Solís, Román Romano Trujillo, Fabiola Gabriela Nieto Caballero, Enrique Rosendo Andrés, Crisóforo Morales Ruíz, Justo Miguel Gracia Jiménez, Reina Galeazzi Isasmendi","doi":"10.3390/cryst14060491","DOIUrl":"https://doi.org/10.3390/cryst14060491","url":null,"abstract":"In this work, optical–structural and morphological behavior when Nd is incorporated into ZnO is studied. ZnO and Nd-doped ZnO (ZnO-Nd) films were deposited at 900 °C on Silicon n-type substrates (100) by using the Hot Filament Chemical Vapor Deposition (HFCVD) technique. For this, pellets were made by from powders of ZnO(s) and a mixture of ZnO(s):Nd(OH)3(s). The weight percent of the mixture ZnO:Nd(OH)3 in the pellet is 1:3. The gaseous precursor generation was carried out by chemical decomposition of the pellets using atomic hydrogen which was produced by a tungsten filament at 2000 °C. For the ZnO film, diffraction planes (100), (002), (101), (102), (110), and (103) were found by XRD. For the ZnO-Nd film, its planes are displaced, indicating the incorporation of Nd into the ZnO. EDS was used to confirm the Nd in the ZnO-Nd film with an atomic concentration (at%) of Nd = 10.79. An improvement in photoluminescence is observed for the ZnO-Nd film; this improvement is attributed to an increase in oxygen vacancies due to the presence of Nd. The important thing about this study is that by the HFCVD method, ZnO-Nd films can be obtained easily and with very short times; in addition, some oxide compounds can be obtained individually as initial precursors, which reduces the cost compared to other techniques. Something interesting is that the incorporation of Nd into ZnO by this method has not yet been studied, and depending on the method used, the PL of ZnO with Nd can increase or decrease, and by the HFCVD method the PL of the ZnO film, when Nd is incorporated, increases more than 15 times compared to the ZnO film.","PeriodicalId":505131,"journal":{"name":"Crystals","volume":"8 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141107021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：