CrystEngCommPub Date : 2024-12-10DOI: 10.1039/D4CE01043D
Linlin Shi, Zhiqiang Guo, Xiaofang Luo, Lingli Hou, Hongchang Wu, Ruiyu De, Xin Huang, Ting Wang, Hongxun Hao, Na Wang and Lina Zhou
{"title":"Chiral resolution of dl-leucine via salifying tartaric acid derivatives†","authors":"Linlin Shi, Zhiqiang Guo, Xiaofang Luo, Lingli Hou, Hongchang Wu, Ruiyu De, Xin Huang, Ting Wang, Hongxun Hao, Na Wang and Lina Zhou","doi":"10.1039/D4CE01043D","DOIUrl":"https://doi.org/10.1039/D4CE01043D","url":null,"abstract":"<p >Diastereomeric salt formation is suitable for chiral resolution of racemic compounds and is the most effective way to obtain enantiomers. At present, there are few resolution methods for <small>DL</small>-leucine (<small>DL</small>-LEU), and the corresponding mechanism of resolution has not been studied. In this study, (+)-di-1,4-toluoyl-<small>D</small>-tartaric acid monohydrate (<small>D</small>-DTTA) was selected as the ligand. Diastereomeric salts <small>D</small>-LEU:<small>D</small>-DTTA (<small>D</small>–<small>D</small>) and <small>L</small>-LEU:<small>D</small>-DTTA (<small>L</small>–<small>D</small>) were synthesized by liquid-assisted grinding and then identified by powder X-ray diffraction, thermal analysis, Fourier transform infrared spectroscopy and single crystal X-ray diffraction. Their difference in crystal structures, thermodynamic properties and intermolecular interactions showed that <small>D</small>–<small>D</small> is more stable and has lower solubility, which makes chiral resolution possible. Furthermore, the mechanism of chiral recognition was investigated, which showed that <small>D</small>-DTTA was more easily bound to <small>D</small>-LEU. Finally, the optimized resolution condition was confirmed, and the ee values of <small>D</small>–<small>D</small> and <small>L</small>–<small>D</small> reached 91.20% and −73.32% respectively by the multi-stage crystallization process. This study provides an effective and industrially applicable method for the separation of the <small>DL</small>-LEU racemic compound, and provides a reference for the screening of salt-forming chiral resolution agents.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 2","pages":" 155-163"},"PeriodicalIF":2.6,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-10DOI: 10.1039/D4CE01159G
Jijun Zhang, Wanping Liu, Jiongjiong Wei, Chen Xie, Yingdong Huang, Kun Liu, Hao Liu, Yongwu Qi, Meng Cao, Linjun Wang and Xiaoyan Liang
{"title":"Investigation of the diffusion and crystal growth of CdZnTe in Te solution using the traveling heater method under axial static magnetic field†","authors":"Jijun Zhang, Wanping Liu, Jiongjiong Wei, Chen Xie, Yingdong Huang, Kun Liu, Hao Liu, Yongwu Qi, Meng Cao, Linjun Wang and Xiaoyan Liang","doi":"10.1039/D4CE01159G","DOIUrl":"https://doi.org/10.1039/D4CE01159G","url":null,"abstract":"<p >Nowadays, CdZnTe nuclear detectors are a research hotspot in fields of photon-counting nuclear medical imaging and environmental monitoring. The traveling heater method (THM) has been demonstrated to be a promising way to grow high-quality detector-grade CdZnTe crystals. However, low growth velocity (3–5 mm per day) during the THM growth of CdZnTe hinders its commercial applications. In this work, six sets of solute diffusion experiments and four groups of crystal growth experiments were conducted to investigate the influence of axial static magnetic field (SMF) on solute interdiffusion in Te solution and crystal growth during the THM growth of CdZnTe crystals. Under 5T SMF, solute interdiffusion velocity in CdZnTe polycrystals above pure Te solvents increased from 30.28 mm h<small><sup>−1</sup></small> to 32.54 mm h<small><sup>−1</sup></small>, while in CdZnTe polycrystals below pure Te solvents, it increased from 0.28 mm h<small><sup>−1</sup></small> to 1.17 mm h<small><sup>−1</sup></small>. The introduction of SMF induces thermoelectric magnetic convection (TEMC) near the solid–liquid interface, which enhances the interdiffusion of CdZnTe in Te solutions. During the THM growth of CdZnTe crystals, in the absence of SMF, the growth interface turned from slightly concave at a growth velocity of 0.3 mm h<small><sup>−1</sup></small> to a growth interfacial region at a growth velocity of 0.9 mm h<small><sup>−1</sup></small>. Under 5T SMF, the growth interface turned from convex at 0.3 mm h<small><sup>−1</sup></small> to wave-like at 0.9 mm h<small><sup>−1</sup></small>. The convex interface at 5T SMF facilitated single-crystalline growth, such that the crystalline yield increased from nearly 50% to 60% at 0.3 mm h<small><sup>−1</sup></small> and decreased the concentration of Te inclusions by one order of magnitude from 10<small><sup>5</sup></small> cm<small><sup>−3</sup></small> to 10<small><sup>4</sup></small> cm<small><sup>−3</sup></small>. Meanwhile, the introduction of 5T SMF changed the crystal growth direction from [111] to [422]. As a result, adopting THM growth under 5T SMF and a growth velocity of 0.3 mm h<small><sup>−1</sup></small>, CdZnTe crystals with high crystalline yield (60%), uniform distribution of Te inclusions (a size of 3–10 μm and a concentration of 1.21 × 10<small><sup>4</sup></small> cm), and high energy resolution (6.8%) with an MSM detector structure (<small><sup>241</sup></small>Am irradiation) were obtained.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 5","pages":" 644-652"},"PeriodicalIF":2.6,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-10DOI: 10.1039/D4CE01116C
Jiapeng Wang, Jianhua Wang, Yucun Liu, Junming Yuan, Yanwu Yu, Yankang Zhang and Xuejian Yan
{"title":"A novel bis-(triazolyl)-furoxan energetic compound—graphene-like crystal structure for balancing energy and sensitivity†","authors":"Jiapeng Wang, Jianhua Wang, Yucun Liu, Junming Yuan, Yanwu Yu, Yankang Zhang and Xuejian Yan","doi":"10.1039/D4CE01116C","DOIUrl":"https://doi.org/10.1039/D4CE01116C","url":null,"abstract":"<p >A novel bis-(1,2,4-triazolyl)-furoxan structure for balancing energy and sensitivity has been successfully achieved. Theoretical calculations and impact sensitivity tests show that bis-(2-methy-3-nitroamine-1,2,4-triazolyl)-furoxan and bis-(2-methy-3-amine-1,2,4-triazolyl)-furoxan of two energetic compounds exhibit outstanding denotation performance (8.1 km s<small><sup>−1</sup></small>) and excellent impact sensitivity properties (>25 J). It is demonstrated that the graphene-like layered stacking structure of novel bis-(1,2,4-triazole)-furoxan compounds is due to intramolecular interactions and intermolecular interactions by combining structure description with wavefunction analysis (Hirshfeld surface analysis, IRI analysis, IGMH analysis, AIM analysis, <em>etc.</em>). Numerous experiments have shown that 3-nitro-5-chloroxime-1,2,4-triazole or 3-nitroamino-5-chloroxime-1,2,4-triazole of two intermediate compounds is unable to obtain bis-triazole-furoxan under alkaline conditions. <em>N</em>-methylation of the triazole was accomplished by protecting the amino group with dimethylformamide dimethylacetal, facilitating furoxan synthesis. This study first introduces the electrostatic potential isosurface distribution of clusters within crystals in analysing energetic compounds. The results show that the electrostatic potential distribution of clusters is more regular than individual molecules, which could be significant for predicting and assessing the sensitivity of energetic compounds.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 3","pages":" 311-324"},"PeriodicalIF":2.6,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142962904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-09DOI: 10.1039/D4CE00975D
Zong-Bin Fang, Yue-Feng Xiao, Chong Sun, Xinyao Chen, Lingyu Zhou, Li Chen, Qiaomei Lu, Wang-Dong Xiao and Shu-Ting Wu
{"title":"Solubility, crystallization process optimization, and thermal properties of afoxolaner and the single-crystal structure of its hydrate†","authors":"Zong-Bin Fang, Yue-Feng Xiao, Chong Sun, Xinyao Chen, Lingyu Zhou, Li Chen, Qiaomei Lu, Wang-Dong Xiao and Shu-Ting Wu","doi":"10.1039/D4CE00975D","DOIUrl":"https://doi.org/10.1039/D4CE00975D","url":null,"abstract":"<p >As an emerging isoxazoline insecticide, afoxolaner has a good effect in the prevention and treatment of canine parasite infections. During the crystallization process of afoxolaner, inconsistent crystal phases and thermal properties are observed in the same batch of samples. In this work, the solubility and crystallization process were studied, and the best method was found to be slow evaporation in ethanol. The results showed that the crystal phase was highly consistent. The average peak value of DSC was observed at 149.6 ± 0.6 °C, with a relative mean deviation of only 0.4%. Furthermore, the isolation of needle-like single crystals allowed for the determination of the crystal structure, revealing the enantiomeric pairs of afoxolaner co-crystallized with water in a monoclinic crystal system belonging to the centrosymmetric space group <em>P</em>2<small><sub>1</sub></small>/<em>n</em>. It is hoped that this study will provide important insights into the crystallographic data of afoxolaner for its practical applications.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 6","pages":" 795-800"},"PeriodicalIF":2.6,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Influence of halogens on the crystal packing of 3,4,5,6-tetra-chloro-phthalate-based lanthanide coordination compounds†","authors":"Fallou Ngom, Chloé Blais, Insa Badiane, Christine Hénaff, Magatte Camara, Carole Daiguebonne and Olivier Guillou","doi":"10.1039/D4CE00966E","DOIUrl":"https://doi.org/10.1039/D4CE00966E","url":null,"abstract":"<p >Crystal growth in water between lanthanide ions and tetra-chloro-benzene-1,2-di-carboxylate (tcpa<small><sup>2−</sup></small>) led to 6 new coordination compounds with respective chemical formulas [Y(tcpa)(OH)(H<small><sub>2</sub></small>O)<small><sub>3</sub></small>]<small><sub>∞</sub></small> (<strong>1</strong>), Nd<small><sub>4</sub></small>(tcpa)<small><sub>6</sub></small>(H<small><sub>2</sub></small>O)<small><sub>22</sub></small>·8H<small><sub>2</sub></small>O (<strong>2</strong>), [KLa(tcpa)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>10</sub></small>·H<small><sub>2</sub></small>O]<small><sub>∞</sub></small> (<strong>3</strong>), [KLa(tcpa)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>5</sub></small>·2H<small><sub>2</sub></small>O]<small><sub>∞</sub></small> (<strong>4</strong>), Y(tcpa)(Htcpa)(H<small><sub>2</sub></small>O)<small><sub>5</sub></small> (<strong>5</strong>) and [KTb(tcpa)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>6</sub></small>·H<small><sub>2</sub></small>O]<small><sub>∞</sub></small> (<strong>6</strong>). The crystal structures of these six compounds are described and compared with previously described crystal structures, focusing on the structural characteristics that are known for being key points for luminescence intensity. Trends induced by the presence of halogen atoms are identified.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 2","pages":" 210-225"},"PeriodicalIF":2.6,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-06DOI: 10.1039/D4CE00955J
Haibing Li, Liyun Zhu, Weijun Fan, Yi Xiao, Jiadong Wu, Hongyu Mi, Fumin Zhang and Linyu Yang
{"title":"K+-regulated vanadium oxide heterostructure enables high-performance aqueous zinc-ion batteries†","authors":"Haibing Li, Liyun Zhu, Weijun Fan, Yi Xiao, Jiadong Wu, Hongyu Mi, Fumin Zhang and Linyu Yang","doi":"10.1039/D4CE00955J","DOIUrl":"https://doi.org/10.1039/D4CE00955J","url":null,"abstract":"<p >The low reaction kinetics and unstable structure of vanadium-based cathodes often lead to the poor capacity and stability of aqueous zinc-ion batteries (AZIBs). In this study, K<small><sup>+</sup></small> was introduced to regulate vanadium oxide, and novel triple-phase heterostructures were obtained <em>via</em> a solid reaction process. Owing to the large interlayer spacing of potassium vanadate and the sufficient phase boundary in heterointerfaces, Zn<small><sup>2+</sup></small>-transport ability in the composites could be effectively increased, and more Zn<small><sup>2+</sup></small>-storage sites could be provided in the heterointerface. The cathode materials illustrated an excellent specific capacity of 460.6 mA h g<small><sup>−1</sup></small> at 0.2 A g<small><sup>−1</sup></small>, comparative rate performance and a capacity retention of 90.7% after 2500 cycles at 3 A g<small><sup>−1</sup></small>. Finally, Zn<small><sup>2+</sup></small>- and proton H<small><sup>+</sup></small>-storage mechanisms were investigated using <em>ex situ</em> XRD, SEM and XPS analyses. This study proposes a new strategy for the development of high-performance AZIBs.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 2","pages":" 191-201"},"PeriodicalIF":2.6,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-05DOI: 10.1039/D4CE00981A
Guofeng Zhang, Xue Hao, Yongbin Zou, Shichang Liu, Junjie Wei, Zhen Dong and Zhiwen Ye
{"title":"Several energetic MOFs based on the N-rich energetic materials and alkali metals: towards high detonation performances and good stabilities†","authors":"Guofeng Zhang, Xue Hao, Yongbin Zou, Shichang Liu, Junjie Wei, Zhen Dong and Zhiwen Ye","doi":"10.1039/D4CE00981A","DOIUrl":"https://doi.org/10.1039/D4CE00981A","url":null,"abstract":"<p >In recent years, energetic metal–organic frameworks (E-MOFs) have attracted considerable attention as a pivotal strategy for reconciling the inherent trade-off between energy and sensitivity in energetic materials, thereby enhancing their practical applications. This study involves the design and synthesis of a series of novel E-MOFs derived from the N-rich energetic material <strong>ATDT</strong> and various alkali metals, ranging from <strong>ATDT-Li</strong> to <strong>ATDT-Cs</strong>. Research findings indicate that as atomic mass increases, detonation performance initially improves before declining, with <strong>ATDT-Na</strong> exhibiting the highest performance, surpassing <strong>RDX</strong> with a detonation velocity of 8897 m s<small><sup>−1</sup></small> and mechanical stability over 40 J. Furthermore, the results demonstrate that the factors of aromaticity, coordination interactions, and non-covalent interactions significantly contribute to the formation of stable E-MOFs, offering valuable insights for the future development of high-performance E-MOFs.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 2","pages":" 277-283"},"PeriodicalIF":2.6,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-05DOI: 10.1039/D4CE00813H
Andrew Klump, Carsten Hartmann, Matthias Bickermann and Thomas Straubinger
{"title":"Prediction of impurity concentrations in AlN single crystals by absorption at 230 nm using random forest regression†","authors":"Andrew Klump, Carsten Hartmann, Matthias Bickermann and Thomas Straubinger","doi":"10.1039/D4CE00813H","DOIUrl":"https://doi.org/10.1039/D4CE00813H","url":null,"abstract":"<p >This study introduces a rapid and non-destructive impurity characterization method using UV absorption spectroscopy that is calibrated against secondary ion mass spectrometry (SIMS) data. A random forest regression model was evaluated for carbon, oxygen, and silicon impurity prediction based on absorption spectra. AlN boules were grown using the seeded PVT method with tungsten crucibles, processed into wafers, and characterized. A matrix of 37 samples with varying impurity concentrations in the range 1 × 10<small><sup>17</sup></small> to 5 × 10<small><sup>19</sup></small> cm<small><sup>−3</sup></small> was created using element-specific doping methods. SIMS and absorption spectroscopy data revealed characteristic absorption patterns for different impurities. Absorption at 230 nm, which is a crucial wavelength for UVC-LEDs, correlated well with the overall impurity concentration. The random forest model predicted impurity concentrations accurately when similar training data were available, but high prediction errors occurred for unique impurity profiles. To improve prediction accuracy, a more extensive sample series and/or more complex AI tools are required.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 2","pages":" 184-190"},"PeriodicalIF":2.6,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-05DOI: 10.1039/D4CE01049C
Qiuyu Li, Qiuyue Cao, Jing Xi, Ziyi Zhang, Binling Yao, Dong Shao, Yi-Fei Deng and Yuan-Zhu Zhang
{"title":"Structural regulation of three Fe–Co cyanometallate complexes: reactant ratio issue†","authors":"Qiuyu Li, Qiuyue Cao, Jing Xi, Ziyi Zhang, Binling Yao, Dong Shao, Yi-Fei Deng and Yuan-Zhu Zhang","doi":"10.1039/D4CE01049C","DOIUrl":"https://doi.org/10.1039/D4CE01049C","url":null,"abstract":"<p >Structural regulation of crystal structures to achieve specific structural architectures and/or desired functionalities is one of the main focuses in the field of molecular magnetism. The reaction of a trigonal tetradentate ligand, [TpFe<small><sup>III</sup></small>(CN)<small><sub>3</sub></small>]<small><sup>−</sup></small> bridging unit and cobalt metal centres by the altering change of chemical stoichiometry afforded three different structures [{TpFe(CN)<small><sub>3</sub></small>}<small><sub>2</sub></small>Co(PyPz<small><sub>3</sub></small>)]·4MeOH·5H<small><sub>2</sub></small>O (<strong>1</strong>), [{TpFe(CN)<small><sub>3</sub></small>}Co(PyPz<small><sub>3</sub></small>)]<small><sub>2</sub></small>(ClO<small><sub>4</sub></small>)<small><sub>2</sub></small>·2MeCN·2H<small><sub>2</sub></small>O (<strong>2</strong>) and {(Tp)Fe(CN)<small><sub>3</sub></small>Co(PyPz<small><sub>3</sub></small>)}<small><sub><em>n</em></sub></small>(BF<small><sub>4</sub></small>)<small><sub><em>n</em></sub></small>·2<em>n</em>MeOH (<strong>3</strong>) (PyPz<small><sub>3</sub></small> = 2-(di(1<em>H</em>-pyrazol-1-yl)methyl)-6-(1<em>H</em>-pyrazol-1-yl)pyridine and [TpFe<small><sup>III</sup></small>(CN)<small><sub>3</sub></small>]<small><sup>−</sup></small> = tri(pyrazolyl)boratetricyanoiron(<small>III</small>)). Detailed structural studies reveal a gradual transformation among the complexes, from a trinuclear structure in <strong>1</strong>, to a tetranuclear geometry in <strong>2</strong>, and finally to a one-dimensional chain in <strong>3</strong>. Magnetic susceptibility measurements revealed that all three complexes exhibit ferromagnetic interactions between the cyanide bridged Fe<small><sup>III</sup></small> and Co<small><sup>II</sup></small> centres, with exchange coupling constants of +7.89, +4.37, and +5.92 cm<small><sup>−1</sup></small>, respectively. Our result demonstrates an effective strategy for targeted assembly of architectures by introducing coordinatively unsaturated ligands, complemented by the cyanide-bridged linkers [Tp<small><sup>R</sup></small>Fe<small><sup>III</sup></small>(CN)<small><sub>3</sub></small>]<small><sup>−</sup></small>.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 3","pages":" 407-414"},"PeriodicalIF":2.6,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142962874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
CrystEngCommPub Date : 2024-12-04DOI: 10.1039/D4CE00871E
Chen Yang, Gemeng Huang, Ronglin Pan, Ziyou Wang, Ming Ma, Song Xia, Mingbin Zhou, Shiji Fan and Zhenrong Li
{"title":"Influence of Na : Ga ratios under the flux-excess aid on GaN crystal growth using the Na-flux LPE method","authors":"Chen Yang, Gemeng Huang, Ronglin Pan, Ziyou Wang, Ming Ma, Song Xia, Mingbin Zhou, Shiji Fan and Zhenrong Li","doi":"10.1039/D4CE00871E","DOIUrl":"https://doi.org/10.1039/D4CE00871E","url":null,"abstract":"<p >GaN crystals were grown on MOCVD-GaN films using the Na-flux liquid-phase epitaxial method with a new flux-excess aid technology. The impact of Na : Ga ratio variation on crystal growth under stable melt conditions was investigated. As the Ga content increased, the surface morphology of GaN crystals tended to become flatter. At Na : Ga ratios of 80 : 20, 70 : 30, and 60 : 40, the as-grown GaN crystal thicknesses were 810 μm, 1500 μm, and 530 μm, respectively, with the XRC-FWHM of the (0002) plane of 4100 arcsec, 344 arcsec, and 349 arcsec, respectively. Simulations calculated the distribution of the N ion concentration on the seed crystal surface at the onset of growth under different Ga contents, showing a pattern of lower concentrations in the central region and higher at the edges, with the central region being similar but the edge region decreasing with the Ga content rising. A higher concentration of nitrogen ions can degrade the quality of the crystal, while a lower concentration can reduce the epitaxial thickness. Therefore, with mitigating volatilization of Na, the starting Na : Ga ratio conducive to the growth of high-quality crystals is 70 : 30.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 3","pages":" 400-406"},"PeriodicalIF":2.6,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142962873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}