Crystal Research and Technology最新文献_第2页

Supramolecular Organization of Two 2,4-Diamino-6-Phenyl-1,3,5-Triazin-1-Ium Salts With Fluorine-Containing Anions: Crystal Structure and Hirshfeld Surface Analysis 两种含氟阴离子的2,4-二氨基-6-苯基-1,3,5-三嗪-1- ium盐的超分子组织：晶体结构和Hirshfeld表面分析

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-30 DOI: 10.1002/crat.70177

Victor Avdeev, Marina S. Fonari, Paulina Bourosh

{"title":"Supramolecular Organization of Two 2,4-Diamino-6-Phenyl-1,3,5-Triazin-1-Ium Salts With Fluorine-Containing Anions: Crystal Structure and Hirshfeld Surface Analysis","authors":"Victor Avdeev, Marina S. Fonari, Paulina Bourosh","doi":"10.1002/crat.70177","DOIUrl":"https://doi.org/10.1002/crat.70177","url":null,"abstract":"<div>\u0000 \u0000 Two salts of 2,4-diamino-6-phenyl-1,3,5-triazine (Tris) with fluorine-containing anions, trifluoroacetate and tetrafluoroborate, with the compositions (TrisH)(CF3COO) (1) and (TrisH)(BF4).H2O (2) were obtained and characterised by single-crystal x-ray diffraction. The binary salt-like adduct 1 comprises H-bonded tapes built of the cation-anion centrosymmetric hetero-tetramers through N˗H⋯O hydrogen bonds in the form of the R44(12) cyclic motif alternating with the (TrisH)2 centrosymmetric dimers associated via a couple of NH…N hydrogen bonds through the R22(8) graph set. All hydrogen bonds are realised within the infinite tapes. The more complicated three-dimensional H-bonding supramolecular network was realised in 2 due to the larger number of available H-donor and H-acceptor binding sites (water molecule and BF4− anion). The (TrisH)2 centrosymmetric dimers preserve as a robust fragment of the H-bonded infinite tape in 2 sustained by the interplay of NH…N, OH…F, and also by NH…O and NH…F hydrogen bonds. The impact of H···F and F···F short contacts, alongside π–π stacking interactions, in rigidifying the crystal lattice and eliminating the Tris conformational continuum—thereby facilitating the crystallization of the thermodynamically favorable crystal form—was evaluated using Hirshfeld surface analysis.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Issue Information: Crystal Research and Technology 10'2026 发行信息：晶体研究与技术10'2026

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-29 DOI: 10.1002/crat.70179

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Third-Order Nonlinear Optical Studies of 4-Methoxybenzylammonium Nitrate (4MBAN) Using Z-Scan Technique and the DFT Method 利用z -扫描技术和DFT方法研究4-甲氧基苄基硝酸铵（4MBAN）的三阶非线性光学性质

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-29 DOI: 10.1002/crat.70173

Sankaran Nampoothiri V, Sunil Raj R, Saji Chandran, Neelamma Gummagol, Lynnette Joseph

{"title":"Third-Order Nonlinear Optical Studies of 4-Methoxybenzylammonium Nitrate (4MBAN) Using Z-Scan Technique and the DFT Method","authors":"Sankaran Nampoothiri V, Sunil Raj R, Saji Chandran, Neelamma Gummagol, Lynnette Joseph","doi":"10.1002/crat.70173","DOIUrl":"https://doi.org/10.1002/crat.70173","url":null,"abstract":"<div>\u0000 \u0000 A semi-organic single crystal of 4-methoxybenzylammonium nitrate (4MBAN) was successfully grown by the solvent evaporation technique at room temperature, highlighting its potential significance in nonlinear optical (NLO) applications. The third-order NLO properties were experimentally evaluated using the Z-scan technique at 532 nm, revealing reverse saturable absorption, self-defocusing behavior, and an optical limiting threshold of 1.82 kJ/cm2. Density functional theory calculations at the B3LYP/6-31G level were employed to optimize the molecular structure and determine key NLO parameters, including dipole moment, polarizability, and first- and second-order hyperpolarizabilities. A comparative analysis with urea shows that the static second hyperpolarizability of 4MBAN is 2.16 times higher, while the dynamic second hyperpolarizabilities corresponding to the electro-optic Kerr effect and electric-field-induced second harmonic generation are enhanced by 2.34 and 8.36 times, respectively. Furthermore, topological analyses, such as the Laplacian of the electron density (LED), and quantum molecular descriptors, including the average localized ionization energy (ALIE) and the local information entropy (LIE), were performed to identify reactive sites within the molecule. The combined experimental and theoretical results demonstrate that 4MBAN is a promising candidate for low-power optical limiting applications.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Powder X-Ray Diffraction Technique: Unknown Facts About the True Degree of Crystalline Perfection of Bulk Single Crystals 粉末x射线衍射技术：块状单晶真实结晶度的未知事实

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-29 DOI: 10.1002/crat.70175

Sivakumar Aswathappa, Lidong Dai, Sahaya Jude Dhas Sathiyadhas, Raju Suresh Kumar, Haiying Hu, Wenqing Sun, P. T. C. Freire, Abdulrahman I. Almansour

{"title":"Powder X-Ray Diffraction Technique: Unknown Facts About the True Degree of Crystalline Perfection of Bulk Single Crystals","authors":"Sivakumar Aswathappa, Lidong Dai, Sahaya Jude Dhas Sathiyadhas, Raju Suresh Kumar, Haiying Hu, Wenqing Sun, P. T. C. Freire, Abdulrahman I. Almansour","doi":"10.1002/crat.70175","DOIUrl":"https://doi.org/10.1002/crat.70175","url":null,"abstract":"<div>\u0000 \u0000 From the standpoint of crystal growth and characterization, there persists a widespread misconception that optically transparent crystals inherently possess a high degree of crystalline perfection. Many researchers in this field maintain that if the powder X-ray diffraction (XRD) pattern of a grown crystal exhibits sharp, high-intensity reflections, it unequivocally indicates a superior level of crystalline perfection. Indeed, it may not be a technically correct method to identify the degree of crystalline perfection since it cannot always provide the true degree of crystalline nature of a grown crystal. In this article, we demonstrate the manner by which the realization of crystalline perfection of the optically transparent crystals in the form of single crystals can be a reality, while their respective polycrystalline counterparts (powder form of the single crystals) may not be. This is an attempt to provide a reliable substantiation for the above-mentioned statements with proven examples of technologically important single crystals for which systematic X-ray diffraction studies have been made. Based on the diffraction results obtained, we ascertain that the XRD data of cut and polished single crystals provide a far more reliable and authentic assessment of their crystalline perfection than their corresponding powder forms.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149072652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Temperature-Dependent Metallization Optimization for Enhanced Efficiency in HJT Solar Cells 基于温度的金属化优化技术提高高温超导太阳能电池的效率

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70172

Maha Nur Aida, Hasnain Yousuf, Mengmeng Chu, Alamgeer, Rafi Ur Rahman, Junhan Bae, Shurouq Abdulqadir Mohammed, Muhammad Quddamah Khokhar, Junsin Yi

{"title":"Temperature-Dependent Metallization Optimization for Enhanced Efficiency in HJT Solar Cells","authors":"Maha Nur Aida, Hasnain Yousuf, Mengmeng Chu,  Alamgeer, Rafi Ur Rahman, Junhan Bae, Shurouq Abdulqadir Mohammed, Muhammad Quddamah Khokhar, Junsin Yi","doi":"10.1002/crat.70172","DOIUrl":"https://doi.org/10.1002/crat.70172","url":null,"abstract":"<div>\u0000 \u0000 This study examines the influence of drying temperature during metallization on the performance of heterojunction (HJT) solar cells, known for their high efficiency and excellent surface passivation. Drying temperature critically affects electrical conductivity and overall device reliability. Experiments were conducted with silver (Ag) metallization contacts at temperatures from 150°C to 190°C. Characterization techniques included current density–voltage (J–V) measurements, external quantum efficiency (EQE) analysis, series and shunt resistance evaluation, and optical microscopy of the metal-semiconductor interface. Results revealed that 170°C yielded optimal performance, achieving 21.80% efficiency, the lowest series resistance (14.48 Ω cm2), the highest fill factor (76.42%), and improved EQE. These gains were attributed to enhanced interface quality and reduced recombination losses. Future work will explore alternative metallization materials, such as silver-coated copper (Ag-coated Cu) paste, aiming to further improve performance, reduce cost, and enhance the scalability of HJT solar cell manufacturing for industrial applications.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149048227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Numerical Analysis of Germanium Crystal Growth by the Czochralski Method: Influence of Temperature-Dependent versus Constant Electrical Conductivity 用Czochralski法对锗晶体生长的数值分析：温度依赖性与恒定电导率的影响

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70176

Sanaz Hadidchi, Mohammad Hossein Tavakoli

{"title":"Numerical Analysis of Germanium Crystal Growth by the Czochralski Method: Influence of Temperature-Dependent versus Constant Electrical Conductivity","authors":"Sanaz Hadidchi, Mohammad Hossein Tavakoli","doi":"10.1002/crat.70176","DOIUrl":"https://doi.org/10.1002/crat.70176","url":null,"abstract":"<div>\u0000 \u0000 This study presents a numerical investigation of germanium crystal growth via the Czochralski (CZ) method. Two modelling approaches are compared: one that assumes constant electrical conductivity in the graphite crucible and molten germanium, and one that incorporates temperature-dependent conductivity. The results show that the temperature-dependent model provides predictions that better reflect the temperature-dependent behavior of electromagnetic heating, heat transfer and melt convection. These factors lead to smoother thermal gradients, significantly reduced thermal stress and a lower dislocation density in the grown crystal. Specifically, the model predicts reductions of up to 98% in von Mises stress and of at least 15% in dislocation density compared to the constant-property approach. These findings emphasize that simplified assumptions can obscure vital physical interactions and exaggerate defect formation. Therefore, incorporating realistic, temperature-dependent material properties is essential for the reliable simulation and optimization of industrial CZ crystal growth processes.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149048216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Microstructure and Mechanical Property Evolution of TC4 Titanium Alloy During Cold Drawing TC4钛合金冷拔组织与力学性能演变

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70169

Ying Wang, Lei Luo, Hao Su, Youping Zheng, Qiang Fang, Yuan Xing, Qiang Xiao

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Stabilizing Vaterite Using Polydopamine as the Stabilizer 用聚多巴胺作为稳定剂稳定水蛭

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70171

Peiyuan Chen, Qingru Xu, Zeren Chen, Yanhui Pei

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Crystalline-Amorphous CuS@PANI Heterostructure for Enhanced Aqueous Zinc–Ion Batteries Storage Performance 晶体-非晶CuS@PANI异质结构增强锌离子电池存储性能

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70170

Baorui Yuan, Zixian Zhu, Zhengye Yang, Cancan Chen, Rencheng Jin, Huizhu Yu, Ruiqian Li

{"title":"Crystalline-Amorphous CuS@PANI Heterostructure for Enhanced Aqueous Zinc–Ion Batteries Storage Performance","authors":"Baorui Yuan, Zixian Zhu, Zhengye Yang, Cancan Chen, Rencheng Jin, Huizhu Yu, Ruiqian Li","doi":"10.1002/crat.70170","DOIUrl":"https://doi.org/10.1002/crat.70170","url":null,"abstract":"<div>\u0000 \u0000 Transition metal chalcogenides (TMCs) attract more attention owing to their high conductivity and controlled interlayer spacing. However, their low working voltages and rate capacity limit their practical applications. Herein, CuS@PANI was synthesized by adding the surfactant hexadecyl trimethyl ammonium bromide (CTAB) through a two-step hydrothermal method. The CuS@PANI heterostructure and conductive polymer PANI together improve CuS@PANI cycle stability and specific capacity. The abundant amorphous region relieves volume changes during the zinc ion charge/discharge process, promotes electrolyte infiltration, and accelerates ion diffusion. Besides, zinc sulfate-carboxymethyl cellulose (ZnSO4-CMC) electrolyte can effectively prevent the growth of Zn dendrites to improve cycling stability. These preeminent properties make CuS@PANI exhibit high reversible capacity (230 mAh g−1 at 0.1 A g−1), excellent rate performance (183.9 mAh g−1 at 0.5 A g−1 and 174.8 mAh g−1 at 1 A g−1), and outstanding long-term cycling stability with 97.6% capacity retention after 1300 cycles at 2 A g−1).\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149048226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Optimization of Venetoclax Napsylate Crystallization Venetoclax Napsylate结晶工艺的优化

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-09-25 DOI: 10.1002/crat.70174

Tereza Havlůjová, Eliška Zmeškalová, Erika Hriňová, Matyáš Pavel, Luděk Ridvan, Miroslav Šoóš

{"title":"Optimization of Venetoclax Napsylate Crystallization","authors":"Tereza Havlůjová, Eliška Zmeškalová, Erika Hriňová, Matyáš Pavel, Luděk Ridvan, Miroslav Šoóš","doi":"10.1002/crat.70174","DOIUrl":"https://doi.org/10.1002/crat.70174","url":null,"abstract":"Venetoclax napsylate is a promising new salt that exhibits enhanced dissolution properties, which are crucial to improving the bioavailability of this poorly soluble drug. However, it exhibits significant polymorphism. In fact, five forms of venetoclax napsylate were identified during the screening process, and the most promising one, Form E, was selected for further development due to its superior intrinsic dissolution rate. This study presents a comprehensive optimization approach to the crystallization process for venetoclax napsylate, which is crucial to ensure high purity and reproducible yield in pharmaceutical manufacturing. It investigates key parameters influencing crystallization, including solvent selection, supersaturation control, and crystallization temperature profiles, using in situ monitoring tools as well as product analysis. Experimental results demonstrate that fine-tuning these parameters and the introduction of seeding enable phase-selective crystallization and enhance product quality while maintaining process robustness and significantly reducing crystallization time from 20 to 2.5 h. The findings enable the efficient production of venetoclax napsylate with enhanced control over the particle size distribution. The refined process yields high-purity venetoclax napsylate, suitable for pharmaceutical development, which may potentially enable dose reduction in clinical applications.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.70174","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149048215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0