Crystal Growth & Design最新文献

{"title":"Three-Dimensional Nondestructive Characterization of Extrinsic Frank-Type Stacking Faults in 4H-SiC Crystals","authors":"Mengda Wang,&nbsp;Mingyang Wei,&nbsp;Yongfu Li,&nbsp;Yan Li,&nbsp;Qingbo Li,&nbsp;Haotian Li,&nbsp;Yanmin Zong and Xian Zhao*,&nbsp;","doi":"10.1021/acs.cgd.4c0063610.1021/acs.cgd.4c00636","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00636https://doi.org/10.1021/acs.cgd.4c00636","url":null,"abstract":"<p >The luminescence detection technique is one of the most commonly used NDT techniques for detecting stacking faults in 4H-SiC crystals. Commonly used detection methods, such as photoluminescence (PL) and cathodoluminescence (CL), have a relatively shallow detection depth for 4H-SiC crystals. To overcome these shortcomings, in this study, we used two-photon fluorescence microscopy (2PPL) to qualitatively and quantitatively observe the three-dimensional morphology of Frank-type stacking faults for the first time on 4H-SiC crystals. The comparison reveals that the conventional PL and CL cannot accurately detect the complete morphology of stacking faults due to the limitation of the detection depth, nor can they detect the defects of stacking faults existing at a certain depth inside the crystal. The experimental results show that 2PPL can break through the traditional detection depth limitation, and the detection depth of this experiment reaches 130 μm, which is intuitive and accurate for the three-dimensional qualitative and quantitative characterization of the stacking faults on 4H-SiC crystals. We found errors in confocal PL detection of <i>Z</i>-axis depth during the experiments of confocal PL detection and explained the reasons for the errors. This work also analyzes the spatial growth characteristics of the detected Frankish stacking defects.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10094–10102 10094–10102"},"PeriodicalIF":3.2,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into the Structure and Formation Mechanism of Esmolol Hydrochloride Polymorphs Based on Experiments and Molecular Simulations","authors":"Hongchang Wu,&nbsp;Ting Wang*,&nbsp;Di Wu,&nbsp;Yaoguang Feng,&nbsp;Yutong Yao,&nbsp;Jiamin Zhang,&nbsp;Yifu Zhang,&nbsp;Xin Huang*,&nbsp;Na Wang and Hongxun Hao,&nbsp;","doi":"10.1021/acs.cgd.4c0101510.1021/acs.cgd.4c01015","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01015https://doi.org/10.1021/acs.cgd.4c01015","url":null,"abstract":"<p >Esmolol hydrochloride (EH) is a β-adrenergic receptor blocking drug widely employed for atrial fibrillation and nodal tachycardia. However, to date, no systematic investigations into its polymorphism have been conducted, posing a risk of polymorphic transformations during storage or downstream processes. In this study, three solvent-free forms of EH (Form A, Form B, and Form C) were successfully obtained, with Form B and Form C being reported for the first time. Single-crystal X-ray diffraction was employed to investigate the structure differences among the polymorphs, and a range of solid-state analytical techniques was employed to evaluate the stability of the three polymorphs. Crystal structure and Hirshfeld surface analyses revealed substantial differences in hydrogen-bonding interactions and molecular packing among the EH polymorphs. Furthermore, molecular electrostatic potential surface analyses and dynamics simulations indicate that the hydrogen-bonding strength between EH and solvent molecules increases in the order ethyl acetate &lt; methyl acetate &lt; water, influencing the ease of desolvation and consequently resulting in distinct polymorphs. The findings of this study provide valuable insights into the polymorphs and quality control of EH.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10182–10192 10182–10192"},"PeriodicalIF":3.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanism and Kinetics of Hydration of CuSO₄·H₂O in the Presence of an Intermediate Step.","authors":"Martina Cotti, Amelie Stahlbuhk, Hartmut R Fischer, Michael Steiger, Olaf C G Adan, Henk P Huinink","doi":"10.1021/acs.cgd.4c00589","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00589","url":null,"abstract":"<p><p>The hydration of salt hydrates is often described as a solution mediated nucleation and growth mechanism, occurring between a reagent and a product in thermodynamic equilibrium with each other. If a system possesses more than one hydrate phase, the kinetic pathway may involve additional mechanisms due to the formation of intermediate hydrate species. We elected CuSO₄ as our model system and analyzed the pathway leading from CuSO₄·H₂O (C1H) to CuSO₄·5H₂O (C5H), while CuSO₄·3H₂O (C3H) being a possible intermediate. We found that C1H hydration is mediated by the formation of C3H and that C5H does not nucleate directly from C1H, at the studied conditions. The hydration pathway therefore is characterized by the same mechanism occurring twice, nucleation and growth of C3H and nucleation and growth of C5H. Analysis of the hydration kinetics of C1H revealed that C5H nucleates rapidly from C3H, as if the metastability of C3H was reduced when starting from C1H. Therefore, we concluded that the hydration kinetics of C1H are probably controlled by the growth process of C5H. Despite being controlled by a single reaction process, we show that a single front 1D diffusion model is insufficient to describe the reaction kinetics at the tablet level. Understanding of these complex transformations is necessary to evaluate the suitability of these reactions for application, in particular with respect to the achieved power output.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10082-10093"},"PeriodicalIF":3.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660158/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanism and Kinetics of Hydration of CuSO4·H2O in the Presence of an Intermediate Step","authors":"Martina Cotti,&nbsp;Amelie Stahlbuhk,&nbsp;Hartmut R. Fischer,&nbsp;Michael Steiger,&nbsp;Olaf C. G. Adan and Henk P. Huinink*,&nbsp;","doi":"10.1021/acs.cgd.4c0058910.1021/acs.cgd.4c00589","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00589https://doi.org/10.1021/acs.cgd.4c00589","url":null,"abstract":"<p >The hydration of salt hydrates is often described as a solution mediated nucleation and growth mechanism, occurring between a reagent and a product in thermodynamic equilibrium with each other. If a system possesses more than one hydrate phase, the kinetic pathway may involve additional mechanisms due to the formation of intermediate hydrate species. We elected CuSO₄ as our model system and analyzed the pathway leading from CuSO₄·H₂O (C1H) to CuSO₄·5H₂O (C5H), while CuSO₄·3H₂O (C3H) being a possible intermediate. We found that C1H hydration is mediated by the formation of C3H and that C5H does not nucleate directly from C1H, at the studied conditions. The hydration pathway therefore is characterized by the same mechanism occurring twice, nucleation and growth of C3H and nucleation and growth of C5H. Analysis of the hydration kinetics of C1H revealed that C5H nucleates rapidly from C3H, as if the metastability of C3H was reduced when starting from C1H. Therefore, we concluded that the hydration kinetics of C1H are probably controlled by the growth process of C5H. Despite being controlled by a single reaction process, we show that a single front 1D diffusion model is insufficient to describe the reaction kinetics at the tablet level. Understanding of these complex transformations is necessary to evaluate the suitability of these reactions for application, in particular with respect to the achieved power output.</p><p >The hydration pathway of CuSO₄·H₂O to CuSO₄·5H₂O is mediated by the formation the intermediate CuSO₄·3H₂O. Direct hydration from CuSO₄·H₂O to CuSO₄·5H₂O was not observed. The hydration kinetics of C1H are influenced by the metastability of CuSO₄·3H₂O and by the growth of product phases on top of the reagent phases as in a shrinking core configuration.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10082–10093 10082–10093"},"PeriodicalIF":3.2,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c00589","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanoporous Thulium(III)–Organic Framework for High Catalytic Performance on the CO2-Epoxide Cycloaddition","authors":"Yang Fei,&nbsp;Yanpeng Gao,&nbsp;Meiyu Ren,&nbsp;Le Guo*,&nbsp;Liming Fan* and Xiutang Zhang*,&nbsp;","doi":"10.1021/acs.cgd.4c0132910.1021/acs.cgd.4c01329","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01329https://doi.org/10.1021/acs.cgd.4c01329","url":null,"abstract":"<p >Considering that the greenhouse effect is the most concerning environmental issue globally, selective capture and resource utilization of CO₂ have attracted widespread attention. Herein, we report a highly robust thulium(III)–organic framework of {[Tm₂(μ₂-OH)(CPPDDA)(H₂O)₂]·3DMF·2H₂O}<i>_n</i> (<b>NUC-108</b>), which is obtained from the exquisite combination of undocumented multifunctional clusters of [Tm₄(μ₂-OH)₂(COO)₁₀(H₂O)₄] and organic ligands of 4,4′-(4-(4-carboxyphenyl)pyridine-2,6-diyl)diisophthalic acid (H₅CPPDDA). <b>NUC-108</b> possesses the following unique merits: (i) the undocumented functional tetranuclear rare-earth clusters of [Tm₄(μ₂-OH)₂(COO)₁₀(H₂O)₄] serve as the nodes, in which Tm³⁺ ions can be activated as Lewis acid sites and μ₂-OH anions are Lewis base sites; (ii) the high-porosity zeolite architecture contains three kinds of channels: 12.29 × 9.74 Ų and 8.92 × 4.97 Ų along the <i>b</i> axis and 12.76 × 8.95 Ų along the <i>c</i> axis; (iii) uncoordinated pyridine moieties as Lewis base sites further endow the host framework with functionality; and (iv) resistance to weak acidic and alkaline aqueous solutions as well as various organic solvents. Notably, <b>NUC-108a</b> can effectively separate CO₂ from a binary CO₂/CH₄ mixture with high adsorption selectivity, which should be due to the enough Lewis basic sites of pyridine groups and μ₂-OH moieties. Furthermore, under mild conditions and without any organic solvent, <b>NUC-108a</b> can also be used as an effective recoverable catalyst to facilitate the cycloaddition of CO₂ with epoxides with the aid of tetrabutylammonium bromide. Hence, these findings are beneficial for guiding the development of highly stable and active catalysts for carbon utilization.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10364–10372 10364–10372"},"PeriodicalIF":3.2,"publicationDate":"2024-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth and Transformation of Hydrated Magnesium Carbonates under Near-Ambient Conditions","authors":"Ian Shortt,&nbsp;Vikram Gopalan,&nbsp;Jared Ura,&nbsp;Dylan Singh,&nbsp;Gaurav Sant and Erika La Plante*,&nbsp;","doi":"10.1021/acs.cgd.4c0107110.1021/acs.cgd.4c01071","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01071https://doi.org/10.1021/acs.cgd.4c01071","url":null,"abstract":"<p >Concrete composed of magnesium carbonates not only exhibits the potential for greater strength but also offers reduced carbon dioxide emissions compared with conventional concrete made with ordinary Portland cement. In a series of experiments conducted at various saturation ratios and near-ambient temperatures, hydrated magnesium carbonate phases were precipitated and subsequently analyzed by using a range of spectroscopic techniques. Hydrated magnesium carbonates, including nesquehonite (MgCO₃·3H₂O) and hydromagnesite (Mg₅(CO₃)₄(OH)₂·4H₂O), formed readily from the growth solutions. Time-resolved analysis using atomic force microscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, and Raman spectroscopy revealed a correlation between the degree of solution supersaturation with respect to hydromagnesite and the delay in the transition from early-stage nesquehonite to hydromagnesite, suggesting that the increased concentration of magnesium cations impeded phase evolution. Furthermore, the introduction of the additives RbCl and CsCl accelerated this transformation. These observations can be explained by considering the influences of the ions in solution on the magnesium ion’s dehydration energy. These findings are significant because they demonstrate a pathway for phase selection during magnesium carbonate precipitation at near-ambient temperatures. The results of this study have implications for carbon dioxide mineralization and the design of concrete that gains strength through the precipitation of magnesium carbonates.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10193–10202 10193–10202"},"PeriodicalIF":3.2,"publicationDate":"2024-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Grain and Domain Microstructure in Long Chain N-Alkane and N-Alkanol Wax Crystals","authors":"Emily Wynne,&nbsp;Simon D. Connell,&nbsp;Rachael Shinebaum,&nbsp;Helen Blade,&nbsp;Neil George,&nbsp;Andy Brown* and Sean M. Collins*,&nbsp;","doi":"10.1021/acs.cgd.4c0090910.1021/acs.cgd.4c00909","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00909https://doi.org/10.1021/acs.cgd.4c00909","url":null,"abstract":"<p >Waxes comprise a diverse set of materials from lubricants and coatings to biological materials such as the intracuticular wax layers on plant leaves that restrict water loss to inhibit dehydration. Despite the often mixed hydrocarbon chain lengths and functional groups within waxes, they show a propensity for ordering into crystalline phases, albeit with a wealth of solid solution behavior and disorder modes that determine chemical transport and mechanical properties. Here, we reveal the microscopic structure and heterogeneity of replica leaf wax models based on the dominant wax types in the <i>Schefflera elegantissima</i> plant, namely C₃₁H₆₄ and C₃₀H₆₁OH and their binary mixtures. We observe defined grain microstructure in C₃₁H₆₄ crystals and nanoscale domains of chain-ordered lamellae within these grains. Moreover, nematic phases and dynamical disorder coexist with the domains of ordered lamellae. C₃₀H₆₁OH exhibits more disordered chain packing with no grain structure or lamellar domains. Binary mixtures from 0–50% C₃₀H₆₁OH exhibit a loss of grain structure with increasing alcohol content accompanied by increasingly nematic rather than lamellar chain packing, suggesting a partial but limited solid solution behavior. Together, these results unveil the previously unseen microstructural features governing flexibility and permeability in leaf waxes and outline an approach to microstructure analysis across agrochemicals, pharmaceuticals, and food.</p><p >The nanoscale structure of waxes determines their function in materials from coatings to the leaves of plants but remains poorly documented. This study reveals a hierarchical microstructure (of grains and domains) tuned by alcohol content, outlining the basis of composition-dependent properties.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10127–10142 10127–10142"},"PeriodicalIF":3.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c00909","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Grain and Domain Microstructure in Long Chain <i>N</i>-Alkane and <i>N</i>-Alkanol Wax Crystals.","authors":"Emily Wynne, Simon D Connell, Rachael Shinebaum, Helen Blade, Neil George, Andy Brown, Sean M Collins","doi":"10.1021/acs.cgd.4c00909","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00909","url":null,"abstract":"<p><p>Waxes comprise a diverse set of materials from lubricants and coatings to biological materials such as the intracuticular wax layers on plant leaves that restrict water loss to inhibit dehydration. Despite the often mixed hydrocarbon chain lengths and functional groups within waxes, they show a propensity for ordering into crystalline phases, albeit with a wealth of solid solution behavior and disorder modes that determine chemical transport and mechanical properties. Here, we reveal the microscopic structure and heterogeneity of replica leaf wax models based on the dominant wax types in the <i>Schefflera elegantissima</i> plant, namely C₃₁H₆₄ and C₃₀H₆₁OH and their binary mixtures. We observe defined grain microstructure in C₃₁H₆₄ crystals and nanoscale domains of chain-ordered lamellae within these grains. Moreover, nematic phases and dynamical disorder coexist with the domains of ordered lamellae. C₃₀H₆₁OH exhibits more disordered chain packing with no grain structure or lamellar domains. Binary mixtures from 0-50% C₃₀H₆₁OH exhibit a loss of grain structure with increasing alcohol content accompanied by increasingly nematic rather than lamellar chain packing, suggesting a partial but limited solid solution behavior. Together, these results unveil the previously unseen microstructural features governing flexibility and permeability in leaf waxes and outline an approach to microstructure analysis across agrochemicals, pharmaceuticals, and food.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10127-10142"},"PeriodicalIF":3.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660156/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative Analysis of Photoswitching Properties of Analogous Nickel(II) and Palladium(II) Nitrite Complexes in the Solid State","authors":"Kacper Paszczyk,&nbsp;Krystyna A. Deresz,&nbsp;Radosław Kamiński,&nbsp;Patryk Borowski,&nbsp;Dominik Schaniel,&nbsp;Adam Krówczyński and Katarzyna N. Jarzembska*,&nbsp;","doi":"10.1021/acs.cgd.4c0095610.1021/acs.cgd.4c00956","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00956https://doi.org/10.1021/acs.cgd.4c00956","url":null,"abstract":"<p >Two analogous photoswitchable square-planar nitrite coordination compounds of Ni^II and Pd^II with the (<i>N</i>,<i>N</i>,<i>O</i>)-donor (1-phenyl-3-(2'-picolylimino)prop-2-en-1-one) ancillary ligand, <b>Ni-1a</b> and <b>Pd-1a</b>, are reported. The samples were thoroughly characterized (photo)crystallographically, spectroscopically, and computationally. <b>Ni-1a</b> crystallizes in the <i>P</i>1̅ space group with one molecule comprising the asymmetric unit, whereas <b>Pd-1a</b> tends to form polymorphic (<b>Pd-1a</b> and <b>Pd-1a′</b>) and solvatomorphic (with dichloromethane: <b>Pd-1a-DCM</b> and with chloroform: <b>Pd-1a-CHCl</b>_<b>3</b>) crystal structures. In the <b>Ni-1a</b> crystal structure, the nitro binding mode is dominant; however, some traces of the <i>end</i>o-nitrito isomer are detected, whereas for the palladium derivative, purely the nitro form is observed for all the crystal forms in the 100–290 K temperature range. <b>Ni-1a</b>, <b>Pd-1a</b>, and <b>Pd-1a-DCM</b> are efficient photoswitches working between 100 and 200 K, with conversions as high as 80–100% upon 470–530 nm light-emitting diode irradiation. At 200 K and above, the decrease in population of the photogenerated product is observed. Under continuous light irradiation, some notable population of the <i>endo</i>-nitrito isomer can be generated and crystallograhically detected also at higher temperatures (up to around 240 K). In the case of <b>Ni-1a</b>, the <i>endo</i>-nitrito form is generated faster, and its decay is slower at 200 K and at higher temperatures than for <b>Pd-1a</b>. It should also be noted that for <b>Pd-1a</b>, only one symmetry-independent molecule is photoswitchable. In turn, the <b>Pd-1a′</b> and <b>Pd-1a-CHCl</b>_<b>3</b> systems appeared nonphotoactive. Such behavior can be explained by the energetic factors, nitrite group orientation, and the shape of the reaction cavity. Interestingly, a strong linear correlation between the M···M distance in the crystal structures of the examined photoswitches and the population of the <i>endo</i>-nitrito form is noted.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10152–10170 10152–10170"},"PeriodicalIF":3.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Characterization of Optically Transparent and Electrically Conductive Mo-Doped ZnO, F-Doped ZnO, and Mo/F-Codoped ZnO Thin Films via Aerosol-Assisted Chemical Vapor Deposition","authors":"Nan Chen,&nbsp;Iqra Ramzan,&nbsp;Shuhui Li and Claire J. Carmalt*,&nbsp;","doi":"10.1021/acs.cgd.4c0123810.1021/acs.cgd.4c01238","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01238https://doi.org/10.1021/acs.cgd.4c01238","url":null,"abstract":"<p >Mo-doped ZnO (MZO), F-doped ZnO (FZO), and Mo/F-codoped ZnO (MFZO) films have been deposited using a simple, cheap, and effective thin-film preparation route, aerosol-assisted chemical vapor deposition (AACVD). ZnO was successfully doped with Mo and/or F, confirmed by X-ray photoelectron spectroscopy (XPS) and by a decrease in unit cell parameters from X-ray diffraction (XRD). XRD also confirmed that all of the films had hexagonal wurtzite ZnO structures. Scanning electron microscopy showed that all of the films had well-defined surface features. The undoped ZnO film had a high resistivity of ∼10² Ω·cm, determined by Hall effect measurements, and a visible light transmittance of 72%, determined by ultraviolet–visible (UV–vis)-IR spectroscopy. The transmittance of the doped and codoped films was improved to 75–85%. The ZnO film codoped with 6.2 atom% Mo and 3.6 atom% F, deposited at 550 °C achieved the minimum resistance (5.084 × 10^–3 Ω·cm) with a significant improvement in carrier concentration (5.483 × 10¹⁹ cm^–3) and mobility (21.78 cm² V^–1 s^–1).</p><p >Mo-doped, F-doped, and Mo/F-codoped ZnO thin films were synthesized using aerosol-assisted chemical vapor deposition (AACVD), a simple and cost-effective method. The films exhibited improved optical and electrical properties and maintained a hexagonal wurtzite structure. This study demonstrates the potential of doping strategies to enhance the performance of ZnO thin films for optoelectronic applications.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10256–10266 10256–10266"},"PeriodicalIF":3.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c01238","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}