CrystEngComm最新文献_第9页

The role of aluminum doping in shaping the mechanical properties of p-type 4H-SiC† 铝掺杂对p型4H-SiC†力学性能的影响

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-27 DOI: 10.1039/D4CE01196A

Yanwei Yang, Zhouyu Tong, Xiaodong Pi, Deren Yang and Yuanchao Huang

{"title":"The role of aluminum doping in shaping the mechanical properties of p-type 4H-SiC†","authors":"Yanwei Yang, Zhouyu Tong, Xiaodong Pi, Deren Yang and Yuanchao Huang","doi":"10.1039/D4CE01196A","DOIUrl":"https://doi.org/10.1039/D4CE01196A","url":null,"abstract":"In p-type 4H-SiC crystals, the doping of aluminum (Al) will affect mechanical properties due to changes in the crystal structure and defect dynamics. This study employs nanoindentation, Raman spectroscopy, and transmission electron microscopy (TEM) to investigate the effects of Al doping on the mechanical properties of p-type 4H-SiC. It compares samples with varying Al concentrations (undoped, low Al-doped, and high Al-doped) to examine changes in elastic modulus, hardness, and fracture toughness. Nanoindentation results reveal that Al doping reduces the hardness and fracture toughness of 4H-SiC, with the impact becoming more pronounced as the doping level increases. Microstructural analysis shows that Al doping facilitates dislocation formation and crack propagation, contributing to the observed mechanical degradation. Additionally, first-principles calculations provide insight into the underlying mechanisms, confirming that Al doping reduces the elastic modulus, hardness, and fracture toughness due to changes in shear modulus and bond strength. This work enhances the understanding of doping effects in p-type 4H-SiC and provides valuable information for the design and optimization of high-performance SiC wafers for industrial applications.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 12","pages":" 1830-1836"},"PeriodicalIF":2.6,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01196a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Guest-adaptive hydrogen-bonded dimerization of a C3-symmetric tribenzotriquinacene molecular bowl† C3 对称三苯并三喹并烯分子碗†的客体自适应氢键二聚反应

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-27 DOI: 10.1039/D5CE00038F

Tian-Shu Yang, Xiao-Fang Duan, Fan Yin, Li-Xuan Cai, Li-Peng Zhou, Shao-Jun Hu, Xiao-Qing Guo and Qing-Fu Sun

{"title":"Guest-adaptive hydrogen-bonded dimerization of a C3-symmetric tribenzotriquinacene molecular bowl†","authors":"Tian-Shu Yang, Xiao-Fang Duan, Fan Yin, Li-Xuan Cai, Li-Peng Zhou, Shao-Jun Hu, Xiao-Qing Guo and Qing-Fu Sun","doi":"10.1039/D5CE00038F","DOIUrl":"https://doi.org/10.1039/D5CE00038F","url":null,"abstract":"Hydrogen-bonded dimerization of a C3-symmetric tribenzotriquinacene-based molecular bowl (C3-1) orchestrates the formation of supramolecular assemblies characterized with exceptional guest-induced structural modulation. In the absence of guest molecules, C3-1 assembles into π⋯π stacking dimers devoid of a predefined cavity, yet it exhibits remarkable structural plasticity upon guest binding. The introduction of small aromatic and aliphatic guests—including cyclohexane, benzene, and o-/m-/p-xylene—triggers dynamic, self-adaptive structural transformations, culminating in the formation of host–guest complexes with distinct architectures. X-ray crystallography reveals pronounced structural variations among these assemblies, underscoring the pivotal role of hydrogen bonding and host–guest interactions in directing supramolecular organization. This study illuminates a versatile design paradigm for tribenzotriquinacene-based molecular cages with tunable properties, offering promising candidates for applications in molecular recognition, selective encapsulation, and crystal sponge technologies.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 13","pages":" 2025-2032"},"PeriodicalIF":2.6,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688252","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}

引用次数: 0

A stable two-fold interpenetrated 3D Zn(ii) MOF for fluorescence sensing of uric acid and tryptophan† 一种稳定的双重互穿三维锌（ii） MOF用于尿酸和色氨酸†的荧光检测

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-27 DOI: 10.1039/D4CE01283F

Fang-Hua Zhao, Yu-Shuo Li, Shu-Qi Li, Xiao-Hong Wu, Yuan-Chun He and Zhong-Lin Li

{"title":"A stable two-fold interpenetrated 3D Zn(ii) MOF for fluorescence sensing of uric acid and tryptophan†","authors":"Fang-Hua Zhao, Yu-Shuo Li, Shu-Qi Li, Xiao-Hong Wu, Yuan-Chun He and Zhong-Lin Li","doi":"10.1039/D4CE01283F","DOIUrl":"https://doi.org/10.1039/D4CE01283F","url":null,"abstract":"Uric acid (UA) is a vital indicator of various metabolic diseases, and tryptophan (Trp) is one of the eight essential amino acids in the human body. UA and Trp play important roles in maintaining human health. Herein, a fluorescent Zn(II) metal–organic framework (MOF), {[Zn2(bptc)(1,2-mbix)2]2·EtOH}n (1) (H4bptc = 3,3′,4,4′-biphenyltetracarboxylic acid, 1,2-mbix = 1,2-bis(2-methyl-imidazol-1-ylmethyl)benzene), was obtained and explored for sensing UA and Trp. MOF 1 is a 3D framework with an interesting two-fold interpenetrated bbf topology. It exhibits excellent fluorescence performance for turn-off sensing of UA and turn-on sensing of Trp in water. The limits of detection (LODs) for UA and Trp are 1.26 and 0.30 μM, respectively. Experimental results and theoretical calculations indicate that the turn-off sensing of UA should be attributed to the competitive absorption between 1 and UA and that the turn-on sensing of Trp should be attributed to the photoinduced electron transfer (PET) from Trp to the ligands of 1. Moreover, the practicality of 1 was verified by detecting UA in serum and Trp in milk.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 14","pages":" 2223-2232"},"PeriodicalIF":2.6,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740586","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}

引用次数: 0

Numerical study of the effects of crucible movement on the Ge growth process in an inductive Czochralski furnace 坩埚运动对感应式奇拉斯基炉中锗生长过程影响的数值研究

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-27 DOI: 10.1039/D4CE01212G

Sanaz Hadidchi and Mohammad Hossein Tavakoli

{"title":"Numerical study of the effects of crucible movement on the Ge growth process in an inductive Czochralski furnace","authors":"Sanaz Hadidchi and Mohammad Hossein Tavakoli","doi":"10.1039/D4CE01212G","DOIUrl":"https://doi.org/10.1039/D4CE01212G","url":null,"abstract":"The Czochralski (CZ) method is widely used for growing high-purity germanium (Ge) crystals, essential for infrared optics, radiation detectors, and high-mobility transistors. However, thermal stress accumulation, dislocation formation, and unstable growth interfaces remain significant challenges in germanium crystal fabrication. This study presents a numerical investigation of the impact of crucible movement on temperature distribution, melt convection, stress accumulation, and defect formation in CZ germanium growth. Results show that a moving crucible improves temperature uniformity, reducing radial thermal gradients that contribute to stress-induced defects. Melt convection patterns are stabilized, preventing undercooling at the crucible bottom and ensuring more uniform heat distribution. The crystal–melt interface remains smoother, reducing the formation of slip bands and stacking faults—defects that degrade electrical and optical performance in germanium devices. Furthermore, von Mises stress analysis confirms that crucible movement significantly lowers stress accumulation, decreasing dislocation density in the grown crystal. These findings align with experimental studies on germanium CZ growth and provide practical process optimizations for improving semiconductor-grade germanium crystal quality. The results have direct applications in infrared imaging, space solar cells, and high-speed electronic devices, where defect-free germanium is essential.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 13","pages":" 1986-1996"},"PeriodicalIF":2.6,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688248","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}

引用次数: 0

Prism[n]arene-alkyl dibromide (n = 5, 6) synergy: molecular affinity in the solid state† 棱镜[n]芳烃-二溴烷基（n = 5,6）协同作用：固态下的分子亲和性†

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-26 DOI: 10.1039/D4CE01320D

Mickey Vinodh, Nour O. Abdeljaber, Fatemeh H. Alipour and Talal F. Al-Azemi

引用次数: 0

Extremely effective separations of pyridine/picoline mixtures through supramolecular chemistry strategies employing (4R,5R)-bis(diphenylhydroxymethyl)-2-spiro-1′-cyclohexane-1,3-dioxolane as the host compound† 以(4R,5R)-双（二苯基羟甲基）-2-螺-1 ' -环己烷-1,3-二恶烷为主体化合物†，通过超分子化学策略对吡啶/吡啶混合物进行了极有效的分离

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-26 DOI: 10.1039/D5CE00111K

Daniella L. Recchia, Benita Barton and Eric C. Hosten

{"title":"Extremely effective separations of pyridine/picoline mixtures through supramolecular chemistry strategies employing (4R,5R)-bis(diphenylhydroxymethyl)-2-spiro-1′-cyclohexane-1,3-dioxolane as the host compound†","authors":"Daniella L. Recchia, Benita Barton and Eric C. Hosten","doi":"10.1039/D5CE00111K","DOIUrl":"https://doi.org/10.1039/D5CE00111K","url":null,"abstract":"The present investigation focussed on assessing the ability of (4R,5R)-bis(diphenylhydroxymethyl)-2-spiro-1′-cyclohexane-1,3-dioxolane (TADDOL6) to separate pyridine/methylpyridine (picoline) mixtures through supramolecular chemistry protocols. At the outset, TADDOL6 was revealed to possess the ability to form 1 : 1 host : guest inclusion compounds with each of pyridine (PYR) and 2-, 3- and 4-methylpyridine (2MP, 3MP and 4MP) in single solvent crystallization experiments. This host compound, furthermore, demonstrated enhanced selectivities in PYR/MP mixtures: preferred guests were PYR and 3MP (in the absence of PYR), followed by 4MP and then 2MP. Subsequent binary guest competition experiments showed that TADDOL6 may be employed in order to effectively separate very many of these mixtures in this way, and significant selectivity coefficients (K) were calculated in numerous instances. Single crystal X-ray diffraction (SCXRD) experiments showed that the only significant (host)π⋯π(guest) stacking interactions were those between TADDOL6 and the preferred PYR and 3MP guest molecules, while a consideration of Hirshfeld surfaces demonstrated that these preferred guests were involved in a tighter packing motif with TADDOL6 than those with 2MP and 4MP. Results from thermal analyses, more specifically when determining the guest release onset temperatures (Ton) and the enthalpies associated with these release processes, also agreed with the host selectivity order in the mixed guest competition experiments.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 13","pages":" 1960-1976"},"PeriodicalIF":2.6,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00111k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Halogen-bonded cocrystallization of racetam pharmaceuticals and perfluorinated iodobenzenes† 拉西坦类药物与全氟碘苯的卤素键共结晶

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-26 DOI: 10.1039/D5CE00090D

Lixing Song, Lijie Wei, Chunling Liu, Yiwei Liu and Xiang Lian

{"title":"Halogen-bonded cocrystallization of racetam pharmaceuticals and perfluorinated iodobenzenes†","authors":"Lixing Song, Lijie Wei, Chunling Liu, Yiwei Liu and Xiang Lian","doi":"10.1039/D5CE00090D","DOIUrl":"https://doi.org/10.1039/D5CE00090D","url":null,"abstract":"In this work, four novel halogen-bonded cocrystals of three racetam-family pharmaceutical compounds, named etiracetam, aniracetam and nefiracetam, were prepared using perfluorinated iodobenzenes as halogen bond donors through both mechanochemical and solution crystallization methods. The cocrystals were characterized by powder X-ray diffraction and single crystal X-ray diffraction. Structural analysis revealed that in all of the obtained cocrystals, the most prominent supramolecular interaction is the I⋯Ocarbonyl halogen bond. In all cocrystals, the donors are ditopic, while additionally forming an I⋯π halogen bond in the cocrystal of (NEFI)(DITF). In order to rank the acceptor sites, molecular electrostatic potentials of racetam pharmaceutical compounds were calculated on their optimized geometries. Furthermore, Hirshfeld surface analysis was performed to explore the intermolecular interactions in detail. These calculations were consistent with experimental observations, providing a comprehensive understanding of the cocrystal structures and intermolecular forces.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 14","pages":" 2233-2240"},"PeriodicalIF":2.6,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740587","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}

引用次数: 0

Analysis of axial resistivity during SiC crystal growth by the PVT method 用PVT法分析SiC晶体生长过程中的轴向电阻率

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-26 DOI: 10.1039/D4CE01206B

Lingling Xuan, Xinyu Xie, Binjie Xu, Sheng'ou Lu, Anqi Wang, Lingmao Xu, Xiaodong Pi, Deren Yang and Xuefeng Han

{"title":"Analysis of axial resistivity during SiC crystal growth by the PVT method","authors":"Lingling Xuan, Xinyu Xie, Binjie Xu, Sheng'ou Lu, Anqi Wang, Lingmao Xu, Xiaodong Pi, Deren Yang and Xuefeng Han","doi":"10.1039/D4CE01206B","DOIUrl":"https://doi.org/10.1039/D4CE01206B","url":null,"abstract":"Nitrogen doped n-type SiC substrates are extensively employed for high-power devices thanks to their excellent physical properties. However, the growth of SiC single crystals via the physical vapor transport method still faces large challenges including the control of temperature fields, regulation of the C/Si ratio at the growth front, and intra- and inter-substrate resistivity uniformity improvement. Numerical simulations have been performed to study the evolution of temperature, C/Si ratio and nitrogen incorporation at the growth front as a function of crystal length. Gas exchange across the crucible and crucible etching reaction were considered, and the effects on the crystal growth rate, temperature, C/Si ratio and N2 distribution at the growth front were illustrated. The computational results show unprecedented agreement with experimental observations. The factors influencing crystal resistivity have been demonstrated. The nitrogen doping efficiency in 4H-SiC crystal growth through the PVT method has been proposed through computed and measured nitrogen concentrations.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 15","pages":" 2135-2144"},"PeriodicalIF":2.6,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01206b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143786415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Stability study and structural insights into cannabidiol cocrystals† 大麻二酚共晶的稳定性研究和结构见解

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-25 DOI: 10.1039/D4CE01314J

Adéla Koryťáková, Argyro Chatziadi, Jan Rohlíček, Eliška Zmeškalová, Josef Beránek and Miroslav Šoóš

{"title":"Stability study and structural insights into cannabidiol cocrystals†","authors":"Adéla Koryťáková, Argyro Chatziadi, Jan Rohlíček, Eliška Zmeškalová, Josef Beránek and Miroslav Šoóš","doi":"10.1039/D4CE01314J","DOIUrl":"https://doi.org/10.1039/D4CE01314J","url":null,"abstract":"Cannabidiol (CBD) is a non-psychoactive compound derived from cannabis and has attracted considerable attention due to its potential therapeutic benefits. It is increasingly used in various health-related products, including dietary supplements, because of its positive effects on pain relief, antioxidative properties, and protection against cell damage. Despite its promising applications, CBD faces significant challenges for oral administration, primarily due to its low solubility, low melting point (67 °C), and poor stability. In this work, we used various methods for CBD cocrystal preparation to improve properties of CBD. We succeeded in preparing five cocrystals, which were fully characterized using several analytical tools, such as X-ray powder diffraction, differential scanning calorimetry, and nuclear magnetic resonance. Notably, the cocrystals increased their melting points compared to pure CBD. Furthermore, the intrinsic dissolution rate was measured for pure CBD and the multicomponent forms to describe the rate of release of CBD from the cocrystal. Finally, the crystal structures of three cocrystals were used to interpret the stability and degradation behaviour of the CBD cocrystals under accelerated conditions. Remarkably, the cocrystals CBD–4,4′-bipyridine and CBD–L-proline remained stable and unaffected for a longer period under stress conditions compared to the pure CBD. This study provides valuable insight into the stability behaviour of the cocrystals under various conditions.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 14","pages":" 2154-2165"},"PeriodicalIF":2.6,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01314j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unveiling POM–peptide complexes: molecular insights into metal oxide nanoparticle–protein interactions 揭示pom肽复合物：分子洞察金属氧化物纳米颗粒-蛋白质相互作用

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-02-25 DOI: 10.1039/D4CE01269K

Björn H. Greijer and Vadim G. Kessler

引用次数: 0