Crystal Research and Technology最新文献

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Characterization, Antibacterial Activity, and Dye Removal Capacity of Green and Hydrothermal Green Synthesized ZnO Nanostructures Using Crataegus Orientalis 山楂绿色和水热绿色合成ZnO纳米结构的表征、抗菌活性和脱色能力
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-25 DOI: 10.1002/crat.202400108
Feyza Oke-Altuntas, Halit Altuntas, Selin Saritan, Hakan Colak
{"title":"Characterization, Antibacterial Activity, and Dye Removal Capacity of Green and Hydrothermal Green Synthesized ZnO Nanostructures Using Crataegus Orientalis","authors":"Feyza Oke-Altuntas,&nbsp;Halit Altuntas,&nbsp;Selin Saritan,&nbsp;Hakan Colak","doi":"10.1002/crat.202400108","DOIUrl":"https://doi.org/10.1002/crat.202400108","url":null,"abstract":"<p>In this study, the cost-effective and environmentally friendly green synthesis of zinc oxide (ZnO) nanostructures is reported using <i>Crataegus orientalis</i> fruit extract with green synthesis (GS) and hydrothermal-assisted green synthesis (HTGS) methods. The optical, structural, and morphological characteristics of the synthesized ZnO nanostructures are examined by UV–vis Spectroscopy (UV–vis), X-ray diffraction (XRD), and field emission scanning electron microscopy (FE-SEM) supported with energy dispersive X-ray spectroscopy (EDX). XRD patterns confirmed that the synthesized ZnO nanostructures have a hexagonal single phase. The average crystallite size and optical bandgap values are obtained as 31 and 27 nm, 2.8 and 3.02 eV, for GS-ZnO and HTGS-ZnO nanostructures, respectively. The synthesized HTGS-ZnO and GS-ZnO nanostructures are used as a catalyst in the photodegradation of methylene blue (MB) dye and show excellent degradation activity of 99% after 120 min of UV illumination. In addition, it is found that HTGS-ZnO and GS-ZnO nanostructures have a higher antibacterial effect against <i>Staphylococcus aureus</i> ATCC 25923 than ZnO nanostructures synthesized by chemical methods. Moreover, since both synthesis methods show similar results, the GS method, which is lower cost, simpler, and less time-consuming than the HTGS technique, can be recommended to synthesize ZnO nanostructures using <i>Crataegus orientalis</i>.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612394","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}
引用次数: 0
Evolutions of Both Temperature Field and Convection Field During GaInSb THM and VB Crystal Growths and Influences of Temperature Gradient GaInSb THM和VB晶体生长过程中温度场和对流场的演变及温度梯度的影响
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-23 DOI: 10.1002/crat.202400202
Pei Wang, Bowen Wang, Leran Zhao, Ming Liu, Jian Liu, Xinhu Zhang, Juncheng Liu
{"title":"Evolutions of Both Temperature Field and Convection Field During GaInSb THM and VB Crystal Growths and Influences of Temperature Gradient","authors":"Pei Wang,&nbsp;Bowen Wang,&nbsp;Leran Zhao,&nbsp;Ming Liu,&nbsp;Jian Liu,&nbsp;Xinhu Zhang,&nbsp;Juncheng Liu","doi":"10.1002/crat.202400202","DOIUrl":"https://doi.org/10.1002/crat.202400202","url":null,"abstract":"<p>III-V semiconductor compound crystals are widely used in the advanced infrared detectors and lasers etc. The traveling heater method (THM) and the vertical Bridgman method (VB) are two important methods to grow high-quality, especially low dislocation density bulk single crystals, in which the furnace temperature gradient <i>G</i><sub>TH</sub>, usually plays a key role determining the dislocation density. This work simulates numerically GaInSb crystal growths with both THM and VB, displaying the evolutions of both the temperature field inside the crucible domain and the flow field in the melt in detail, investigating the influences of <i>G</i><sub>TH</sub> on the temperature and the flow fields, especially on the temperature gradient at the front of crystal growth interface and its shape. The results show that both of them are more dependent on <i>G</i><sub>TH</sub> during THM crystal growth than during VB one. Furthermore, this work focuses on the impact of the mushy zone in the front of growth interface during the ternary compounds’ crystal growth, which has been almost always ignored in the previous numerical simulation works.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612432","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}
引用次数: 0
Seeded Growth and Scintillation Properties of Cs3Cu2I5 Perovskite Crystals by the Vertical Bridgman Method 垂直布里奇曼法研究Cs3Cu2I5钙钛矿晶体的种子生长和闪烁特性
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-23 DOI: 10.1002/crat.202400224
Yankai Gu, Yongsheng Liu, Yang Li, Yexi Huang, Hui Shen, Jiayue Xu
{"title":"Seeded Growth and Scintillation Properties of Cs3Cu2I5 Perovskite Crystals by the Vertical Bridgman Method","authors":"Yankai Gu,&nbsp;Yongsheng Liu,&nbsp;Yang Li,&nbsp;Yexi Huang,&nbsp;Hui Shen,&nbsp;Jiayue Xu","doi":"10.1002/crat.202400224","DOIUrl":"https://doi.org/10.1002/crat.202400224","url":null,"abstract":"<p>Copper halide perovskite Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> has attracted great interest due to its excellent scintillation properties, while it is rather challenging to grow large-size bulk crystals. Herein, the seeded growth of Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> crystals are investigated by the vertical Bridgman method. Initially, Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> crystal is grown by spontaneous nucleation in a sealed quartz tube. Some Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> grains are processed into cylinders for the following seeded growth. Black Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> bulk crystal is obtained from the Pt crucible with a seed well in the air, with a dimension of Φ25 mm × 60mm and a &lt;131&gt; preferred growth orientation. The existence of I<sub>2</sub> is possibly contributed to the crystal blackening. Using isodiametric seed, transparent Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> crystal wafers with dimensions over 20 mm are successfully grown under vacuum. The absorption edge of the Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> crystal is located at ≈330 nm. The photoluminescence of the crystal is centered at 445 nm, featuring a primary decay time of 850.88 ns (83.76%). It displays a significant light yield of 37,000 photons per MeV and an energy resolution of 5.1% at 662 keV, when subjected to γ-ray radiation. The results reveal the feasibility of seeded growth of Cs<sub>3</sub>Cu<sub>2</sub>I<sub>5</sub> crystals for potential scintillation applications.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612598","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}
引用次数: 0
Research of In0.48Ga0.52P/GaAs Heterojunction Interface Properties Improvement Deposited by MOCVD MOCVD沉积改善in0.48 ga0.52 /GaAs异质结界面性能的研究
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-23 DOI: 10.1002/crat.202400198
Dayang Yu, Junjie Qiu, Kang Liang, Yicang Huang, Wei Shen
{"title":"Research of In0.48Ga0.52P/GaAs Heterojunction Interface Properties Improvement Deposited by MOCVD","authors":"Dayang Yu,&nbsp;Junjie Qiu,&nbsp;Kang Liang,&nbsp;Yicang Huang,&nbsp;Wei Shen","doi":"10.1002/crat.202400198","DOIUrl":"https://doi.org/10.1002/crat.202400198","url":null,"abstract":"<p>InGaP/GaAs heterojunction layers are commonly used as semiconductor materials in GaAs solar cells. Nevertheless, challenges endure in the form of poor quality InGaP/GaAs heterojunctions. This is attributed to the diffusion of P atoms caused by the memory effect in the GaAs absorption layer, as well as the As/P exchange and H<sub>2</sub> etching effect in the InGaP window layer. In this work, the residual group-V source evacuation (RSE) and stabilizing method have been utilized to InGaP/GaAs heterojunction interface quality, and these effects have been investigated. The variation of process gas concentrations in metal–organic chemical vapor deposition (MOCVD) reactor is numerically studied as an indicator of H<sub>2</sub> etching and As/P exchange. Optimization of stabilizing and RSE period times is found to be necessary in order to achieve high-quality heterojunction, balancing the memory effect, etching effect, As/P exchange effect, and GaAs crystal quality. When the RSE and stabilizing period times are both set to 0.5 s, it is observed that the photo luminescence (PL) performance of InGaP/GaAs reached its optimal level. These studies have great significance to the fabrication of InGaP/GaAs heterojunction-based GaAs solar cell, which promotes the further development of multi-junction and high photovoltaic conversion efficiency (PCE) solar applications.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612597","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}
引用次数: 0
The Effects of Grain Size on the Mechanical Properties of Nanocrystalline NiCoFe Nickel-Based Medium Entropy Alloys 晶粒尺寸对纳米晶镍基中熵合金力学性能的影响
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-20 DOI: 10.1002/crat.202400196
Xuefeng Lu, Yajun Chang, Zihan Qiu, Shengli Gong, Kexin Zhang, Jiangtao Yin, Junqiang Ren, Xin Guo
{"title":"The Effects of Grain Size on the Mechanical Properties of Nanocrystalline NiCoFe Nickel-Based Medium Entropy Alloys","authors":"Xuefeng Lu,&nbsp;Yajun Chang,&nbsp;Zihan Qiu,&nbsp;Shengli Gong,&nbsp;Kexin Zhang,&nbsp;Jiangtao Yin,&nbsp;Junqiang Ren,&nbsp;Xin Guo","doi":"10.1002/crat.202400196","DOIUrl":"https://doi.org/10.1002/crat.202400196","url":null,"abstract":"<p>The effects of nanocrystalline NiCoFe nickel-based medium entropy alloys on tensile mechanical properties as a function of increasing Fe/Co ratio are investigated by simulation methods. Ni<sub>60</sub>Co<sub>10</sub>Fe<sub>30</sub> exhibits higher strength and is employed to investigate the effects of grain size on mechanical properties. The results reveal that a decrease in grain size leads to a reduction in Young's modulus, and the work-hardening phenomenon is more pronounced in larger grain size samples compared to those with smaller grain sizes. The critical grain size for the transition from the Hall-Petch relationship to the inverse Hall-Petch effect is ≈9.65 nm. In the former region, the hindering effect of grain boundaries on dislocations results in an increase in average flow stress as grain size decreases, with dislocation motion serving as the primary deformation mechanism. In the latter phase, the softening effect associated with grain boundary migration leads to a decrease in alloy strength as grain size diminishes, indicating that grain boundary migration serves as the dominant deformation mechanism. These findings elucidate the critical role of grain size in the mechanical properties of NiCoFe alloys and have significant implications for the design of high-performance medium entropy alloys.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 3","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612371","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}
引用次数: 0
Approaching Six Decades!
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-08 DOI: 10.1002/crat.202400263
{"title":"Approaching Six Decades!","authors":"","doi":"10.1002/crat.202400263","DOIUrl":"https://doi.org/10.1002/crat.202400263","url":null,"abstract":"&lt;p&gt;Dear &lt;i&gt;Crystal Research and Technology&lt;/i&gt; readers,&lt;/p&gt;&lt;p&gt;In 2024, &lt;i&gt;Crystal Research and Technology&lt;/i&gt; experienced another incredibly busy year. In our last editorial, we looked forward to the publication of several review articles on current topics, as well as a special issue on the 3&lt;sup&gt;rd&lt;/sup&gt; International Symposium on Modeling of Crystal Growth Processes and Devices (MCGPD-2023) and the 2&lt;sup&gt;nd&lt;/sup&gt; Indo-Japan Joint Workshop on Photovoltaics (IJWP-2023). We are thrilled to have achieved all this and very happy to have published 110 Research Articles and 6 Reviews in 2024. The Special Issue was a great success, with many articles related to the symposium and workshop being published.&lt;/p&gt;&lt;p&gt;From these numerous outstanding contributions, we have compiled a list of the most cited (&lt;b&gt;Table&lt;/b&gt; 1) and most accessed (&lt;b&gt;Table&lt;/b&gt; 2) articles.&lt;/p&gt;&lt;p&gt;While we can only present a selection of articles here, we hope to spark your interest and encourage you to explore more of our content.&lt;/p&gt;&lt;p&gt;First, we mention here a review published by N. S. Kumar, K. C. B. Naidu, and Basha et al., who provide a recent overview of the progress in piezoelectric materials and their limitations (crat.202200130). Liu et al., also published a review on piezoelectric materials, focusing on PVDF-Based Flexible Piezoelectric Tactile Sensors (crat.202300119).&lt;/p&gt;&lt;p&gt;In their research article, Kupfer et al., present a novel and facile synthesis route to obtain phase-pure Cs&lt;sub&gt;2&lt;/sub&gt;TiBr&lt;sub&gt;6&lt;/sub&gt; and its lesser-known iodine-based counterparts Cs&lt;sub&gt;2&lt;/sub&gt;TiBr&lt;sub&gt;4&lt;/sub&gt;I&lt;sub&gt;2&lt;/sub&gt;, Cs&lt;sub&gt;2&lt;/sub&gt;TiBr&lt;sub&gt;2&lt;/sub&gt;I&lt;sub&gt;4&lt;/sub&gt;, and Cs&lt;sub&gt;2&lt;/sub&gt;TiI&lt;sub&gt;6&lt;/sub&gt; via high-energy mechanochemical ball milling (crat.202200150).&lt;/p&gt;&lt;p&gt;Among our most frequently accessed articles (Table 2), we would like to highlight a review article from Mohamed et al., who give an overview on the development of α-Ga&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; heteroepitaxial thin film by the mist CVD process for use in high-power devices such as Schottky barrier diodes (SBD) and field effect transistors (MOSFET) (crat.202300311). In their article, Han and Pi et al., (crat.202300354) present numerical simulations of the transport of gas species during the physical vapor transport growth of single-crystal SiC.&lt;/p&gt;&lt;p&gt;Finally, cerium oxide abrasive particles with two different morphologies, octahedral and spheroidal, were synthesized by solvothermal method by Ni et al. (crat.202300308).&lt;/p&gt;&lt;p&gt;We are confident that &lt;i&gt;Crystal Research and Technology&lt;/i&gt; has established and will continue to strengthen its position as a leading journal in the field of crystal research. We look forward to more exciting projects and articles in the coming year, especially as we approach our 60&lt;sup&gt;th&lt;/sup&gt; anniversary in 2026.&lt;/p&gt;&lt;p&gt;We express our gratitude to the members of our Advisory Board, authors, reviewers, and readers for their support and interest in &lt;i&gt;Crystal Research and Technology&lt;/i&gt;. We hope 2025 will be a prod","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.202400263","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143113094","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
Issue Information: Crystal Research and Technology 1'2025
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-08 DOI: 10.1002/crat.202570001
{"title":"Issue Information: Crystal Research and Technology 1'2025","authors":"","doi":"10.1002/crat.202570001","DOIUrl":"https://doi.org/10.1002/crat.202570001","url":null,"abstract":"","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.202570001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143113093","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
Research Progress on Stability of FAPbI3 Perovskite Solar Cells FAPbI3钙钛矿太阳能电池稳定性研究进展
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2025-01-08 DOI: 10.1002/crat.202400228
Wenxin Deng, Jianwei Wei, Zengwei Ma, Wenlin Feng
{"title":"Research Progress on Stability of FAPbI3 Perovskite Solar Cells","authors":"Wenxin Deng,&nbsp;Jianwei Wei,&nbsp;Zengwei Ma,&nbsp;Wenlin Feng","doi":"10.1002/crat.202400228","DOIUrl":"https://doi.org/10.1002/crat.202400228","url":null,"abstract":"<p>The formamidinium lead iodide (FAPbI<sub>3</sub>) perovskite has emerged as a promising material for high-efficiency photovoltaic applications. Although a power conversion efficiency of more than 26% has been achieved, stability issues have hindered its commercial application. In this study, the stability of FAPbI<sub>3</sub> under adverse conditions such as humidity, oxygen, ultraviolet light, and temperature fluctuations is systematically reviewed. The known effective strategies for improving stability are discussed. Current studies have shown that technologies such as doping, halide alloying, additive manufacturing engineering, and interface modification have been identified as effective in mitigating phase transitions of FAPbI<sub>3</sub> and enhancing environmental durability. Encapsulation technology further improves moisture and heat resistance. Compared with other stabilization strategies, doping and alloying can address the adverse effects of narrowing of the absorption edge. Interface engineering has an essential understanding of the stability mechanism, which will greatly improve the stability problem in the practical application of FAPbI<sub>3</sub>. This paper also looks forward to the future research directions and development trends.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 2","pages":""},"PeriodicalIF":1.5,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362562","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}
引用次数: 0
A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium-based K2InAsCl6 Double Perovskites for Renewable Energies 基于 DFT 的用于可再生能源的钾基 K2InAsCl6 双包晶石的电子、结构、传输、热力学和光学特征筛选
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-12-31 DOI: 10.1002/crat.202400184
Quratul Ain, Junaid Munir, Hudabia Murtaza, Abdullah S. Aldwayyan, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid
{"title":"A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium-based K2InAsCl6 Double Perovskites for Renewable Energies","authors":"Quratul Ain,&nbsp;Junaid Munir,&nbsp;Hudabia Murtaza,&nbsp;Abdullah S. Aldwayyan,&nbsp;Hamid M. Ghaithan,&nbsp;Abdullah Ahmed Ali Ahmed,&nbsp;Saif M. H. Qaid","doi":"10.1002/crat.202400184","DOIUrl":"https://doi.org/10.1002/crat.202400184","url":null,"abstract":"<p>Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In the present work, a comprehensive examination of the mechanical, electrical, optical, thermal, and structural characteristics of the K<sub>2</sub>InAsCl<sub>6</sub> double perovskite complex is conducted by using the density functional theory via Wien2k software. The K<sub>2</sub>InAsCl<sub>6</sub> exhibits structural, thermodynamic, and mechanical stability which is evaluated through several parameters. The K<sub>2</sub>InAsCl<sub>6</sub> possess a direct band gap of 0.5 eV which is also endorsed by the total density of states (DOS). The K<sub>2</sub>InAsCl<sub>6</sub> exhibits ductile character and longitudinal waves are found to be predominate over transverse waves. Furthermore, the optical analysis indicates that the material's intricate electrical configuration is suitable for significant optical activity across the visible spectrum. The versatility of K<sub>2</sub>InAsCl<sub>6</sub> is well-proven by its robust thermal and mechanical properties. It exhibits excellent ZT value (0.92) at room temperature which confirms its potential for green energy applications.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 2","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362921","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}
引用次数: 0
Molecular Simulations of Stereocomplex Crystallization in Grafted Diblock Copolymers 接枝二嵌段共聚物中立体复合物结晶的分子模拟
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-12-31 DOI: 10.1002/crat.202400187
Junjie Ma, Yupeng Chen, Jianyu Chen, Yongqiang Ming, Yijing Nie
{"title":"Molecular Simulations of Stereocomplex Crystallization in Grafted Diblock Copolymers","authors":"Junjie Ma,&nbsp;Yupeng Chen,&nbsp;Jianyu Chen,&nbsp;Yongqiang Ming,&nbsp;Yijing Nie","doi":"10.1002/crat.202400187","DOIUrl":"https://doi.org/10.1002/crat.202400187","url":null,"abstract":"<p>How to increase the stereocomplex crystal (SCs) content of polylactic acid attracts a lot of attention from scientists. In the current work, Monte Carlo simulations are used to construct grafted diblock copolymer systems with different grafting modes and the stereocomplex crystallization of these systems is studied. The results show that the SC contents are highest in the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems, while the SC content is lowest in the uniform-grafted copolymer systems. This can be attributed to that the random-grafted, the row-staggered-grafted and the point-staggered-grafted copolymer systems have the highest local segment miscibility, while the uniform-grafted copolymer system has the lowest local segment miscibility. In addition, it is also found that the point-staggered-grafted copolymer systems with lower chain lengths exhibit higher SC contents due to the stronger segment mobility.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"60 2","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362919","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}
引用次数: 0
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