Journal of Crystal Growth最新文献

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Numerical simulation of flow and mass transport in KDP crystal growth using solution alternate jetting method 利用溶液交替喷射法对 KDP 晶体生长过程中的流动和质量传输进行数值模拟
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-16 DOI: 10.1016/j.jcrysgro.2024.127994
Hailin Li , Chuan Zhou , Mingwei Li
{"title":"Numerical simulation of flow and mass transport in KDP crystal growth using solution alternate jetting method","authors":"Hailin Li ,&nbsp;Chuan Zhou ,&nbsp;Mingwei Li","doi":"10.1016/j.jcrysgro.2024.127994","DOIUrl":"10.1016/j.jcrysgro.2024.127994","url":null,"abstract":"<div><div>In response to the limitations of some previous crystal growth method, which cannot generate ‘back-and-forth shear flow’ in rotating-crystal method and the partial realization of ‘back-and-forth shear flow’ in the crystal two-dimensional and three-dimensional motion methods, a novel KDP crystal growth method, named solution alternate jetting method, was proposed. This method can achieve complete coverage of crystal faces with ‘back-and-forth shear flow’. Numerical simulation results indicate that solution alternate jetting method outperforms rotating-crystal growth method and crystal two-dimensional and three-dimensional motion methods in terms of time-averaged supersaturation and its standard deviation on crystal faces. The jet velocity has a significant impact on the magnitude and distribution of time-averaged supersaturation on crystal faces. Other operating conditions, including the vertical distances from the nozzle outlet to the crystal surface, alternate jetting cycle, nozzle spray angle, and special motion velocity, have a relatively minor impact. Crystals grown with less than 50% ‘back-and-forth shear flow’ in the crystal two-dimensional and three-dimensional motion methods had significantly improved quality compared to rotating-crystal growth method. Therefore, the solution alternate jetting method, capable of achieving the ideal ‘back-and-forth shear flow’, undoubtedly holds promising application prospects.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 127994"},"PeriodicalIF":1.7,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703243","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
Role of synthesis temperature in the formation of ZnO nanoparticles via the Sol-Gel process 合成温度在通过溶胶-凝胶工艺形成氧化锌纳米粒子中的作用
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-15 DOI: 10.1016/j.jcrysgro.2024.128003
A. Modrić-Šahbazović , A. Smajlagić , Z. Sakić , M. Novaković , N. Latas , M. Popović , M. Đekić , S. Isaković , A. Salčinović Fetić
{"title":"Role of synthesis temperature in the formation of ZnO nanoparticles via the Sol-Gel process","authors":"A. Modrić-Šahbazović ,&nbsp;A. Smajlagić ,&nbsp;Z. Sakić ,&nbsp;M. Novaković ,&nbsp;N. Latas ,&nbsp;M. Popović ,&nbsp;M. Đekić ,&nbsp;S. Isaković ,&nbsp;A. Salčinović Fetić","doi":"10.1016/j.jcrysgro.2024.128003","DOIUrl":"10.1016/j.jcrysgro.2024.128003","url":null,"abstract":"<div><div>This study examines the synthesis of ZnO powder via the sol–gel method at temperatures of 25 °C and 60 °C. Characterization was conducted using standard techniques to investigate how these temperature conditions influence the physicochemical properties of the resulting material. XRD analysis confirmed high crystallinity with a pure hexagonal wurtzite structure, with average crystallite sizes of approximately 20 nm at 25 °C and 38 nm at 60 °C. Both SEM and TEM techniques established needle-like nanorods at 25 °C and nanoflower-like structures at 60 °C. Analyzing the high-resolution XPS spectra of the Zn2p and O1s photoelectron lines revealed a predominant Zn(II) state, with the contribution of ZnO increasing from 14.6 at.% to 41.6 at.% at higher temperatures. This change was accompanied by a decrease in defective oxygen and water content. Furthermore, DSC analysis revealed significant differences in thermal properties of ZnO powders synthesized at 25 °C and 60 °C, with distinct endothermic peaks around 120 °C corresponding to the evaporation of the solvent used in the synthesis process. The energy required for phase transitions was notably higher for the 25 °C synthesis, indicating greater thermal stability and energy demands compared to the 60 °C synthesis.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 128003"},"PeriodicalIF":1.7,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652409","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
An electronic energy model for multi-stacking faults in reducing carrier lifetime in 4H-SiC epitaxial layers 降低 4H-SiC 外延层中载流子寿命的多堆叠疵点电子能量模型
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-14 DOI: 10.1016/j.jcrysgro.2024.128005
Pengxiang Hou , Pin Wang , Yifei Li , Weiliang Zhong , Yuebin Han , Jing Wang , Le Yu , Zheyang Li , Rui Jin
{"title":"An electronic energy model for multi-stacking faults in reducing carrier lifetime in 4H-SiC epitaxial layers","authors":"Pengxiang Hou ,&nbsp;Pin Wang ,&nbsp;Yifei Li ,&nbsp;Weiliang Zhong ,&nbsp;Yuebin Han ,&nbsp;Jing Wang ,&nbsp;Le Yu ,&nbsp;Zheyang Li ,&nbsp;Rui Jin","doi":"10.1016/j.jcrysgro.2024.128005","DOIUrl":"10.1016/j.jcrysgro.2024.128005","url":null,"abstract":"<div><div>The effect of stacking faults (SFs) on carrier lifetime in 110 μm 4H-SiC epilayers has been studied using photoluminescence and microwave photoconductance decay. The carrier lifetimes are associated with different types of SFs. The SFs are distinguished as multi-SFs and mono-SFs in terms of their characteristic luminescence peaks. The average lifetime at multi-SFs is about 60 % of that at mono-SFs. Contrary to the quantum well models reported previously, multi-SFs decrease the minority carrier lifetime than mono-stacking faults even with shallower energy levels. A “step-structure” quantum well model is proposed to discuss the carrier dynamics for the enhanced recombination at the multi-stacking faults.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 128005"},"PeriodicalIF":1.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703246","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
Annealing, design and long-term operation of graphite crucibles for the growth of epitaxial graphene on SiC 用于在碳化硅上生长外延石墨烯的石墨坩埚的退火、设计和长期运行
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-14 DOI: 10.1016/j.jcrysgro.2024.127988
Mykhailo Shestopalov , Veronika Stará , Martin Rejhon , Jan Kunc
{"title":"Annealing, design and long-term operation of graphite crucibles for the growth of epitaxial graphene on SiC","authors":"Mykhailo Shestopalov ,&nbsp;Veronika Stará ,&nbsp;Martin Rejhon ,&nbsp;Jan Kunc","doi":"10.1016/j.jcrysgro.2024.127988","DOIUrl":"10.1016/j.jcrysgro.2024.127988","url":null,"abstract":"<div><div>We describe the annealing, geometry, storage, and lifespan of graphite crucibles for the growth of epitaxial graphene on SiC. We monitor residual gas content during the annealing of the as-manufactured graphite crucible before the growth of the first graphene samples. The high-temperature evolution of carbon monoxide points towards the reaction of solid carbon and residual water. Therefore, we propose a procedure consisting of four annealing cycles to eliminate this reaction. The residual gas evolution after long-term storage of well-baked crucibles in the air shows a similar increase in water and carbon monoxide as that in unbaked crucibles. Hence, we propose the crucible storage in argon ambient. Further, we discuss the role of the crucible shape on graphene quality. Namely, we compare the cylindrical semi-closed crucible to the flat opened crucibles. The flow-aided gas exchange in the opened crucible is more beneficial for graphene growth than the diffusion-driven gas exchange in the semi-closed cylindrical crucibles. The flow-aided gas exchange leads to more efficient removal of outgassed residual contaminants, thus outperforming the advantage of increased silicon vapor pressure in the semi-closed cylindrical crucible. We also study the graphite crucible lifespan, showing that the aged crucible leads to the enhanced inhomogeneous strain in graphene.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"651 ","pages":"Article 127988"},"PeriodicalIF":1.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719738","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
Low-cost preparation and characterization of new CuO/ZnO and Cu3N/ZnO nanocomposites 低成本制备和表征新型 CuO/ZnO 和 Cu3N/ZnO 纳米复合材料
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-14 DOI: 10.1016/j.jcrysgro.2024.128004
R. Szczęsny , P. Sędzicki , M. Trzcinski , M. Wiśniewski , A. Ścigała , B. Derkowska-Zielinska , D.H. Gregory
{"title":"Low-cost preparation and characterization of new CuO/ZnO and Cu3N/ZnO nanocomposites","authors":"R. Szczęsny ,&nbsp;P. Sędzicki ,&nbsp;M. Trzcinski ,&nbsp;M. Wiśniewski ,&nbsp;A. Ścigała ,&nbsp;B. Derkowska-Zielinska ,&nbsp;D.H. Gregory","doi":"10.1016/j.jcrysgro.2024.128004","DOIUrl":"10.1016/j.jcrysgro.2024.128004","url":null,"abstract":"<div><div>CuO/ZnO and Cu<sub>3</sub>N/ZnO nanocomposites were prepared in a three-step synthesis consisting of the co-precipitation of Cu<sup>2+</sup> and Zn<sup>2+</sup> hydroxide carbonates (Cu/Zn-Carb) followed by their thermal treatment first in air and second in gaseous ammonia. The morphology and phase composition of the hydroxide carbonates were determined by the Cu:Zn molar ratio and the presence of polyvinylpyrrolidone (PVP) acting as a capping agent, respectively. The Cu/Zn-carbonates could be annealed in the air at 550 °C either as powders or as thin films. The latter were deposited on a silicon substrate using a choice of spin- or dip-coating techniques. The resulting CuO/ZnO samples were heated under gaseous ammonia at 300 °C in the final step of the process to form Cu<sub>3</sub>N/ZnO nanocomposites. The fabricated samples were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) with energy dispersive X-ray analysis (EDX), X-ray photoelectron spectroscopy (XPS), thermogravimetric − differential thermal analysis (TG-DTA) and infrared spectroscopy (IR). SEM and XRD analysis indicates that the average diameter of spherical particles was about 130 nm (CuO/ZnO) and 100 nm (Cu<sub>3</sub>N/ZnO), composed of crystallites with 10–20 nm sizes. The thermal treatment under air and NH<sub>3</sub> did not affect the morphology of the composites. The implication is, therefore, that the shape and size of CuO/ZnO oxide and Cu<sub>3</sub>N/ZnO nitride/oxide composite nanostructures are determined at the point of hydroxide carbonate coprecipitation and can be controlled during precursor synthesis. This has significant ramifications for the reproducible fabrication of nanocomposite films of precise stoichiometry and bespoke morphology.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"651 ","pages":"Article 128004"},"PeriodicalIF":1.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719737","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
Thermal atomic layer deposition of Ga2O3 films using trimethylgallium and H2O 使用三甲基镓和 H2O 的热原子层沉积 Ga2O3 薄膜
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-12 DOI: 10.1016/j.jcrysgro.2024.127974
Chufeng Hou , Kai Liang , Ziyu Yang , Qiang Wang , Yuefei Zhang , Fei Chen
{"title":"Thermal atomic layer deposition of Ga2O3 films using trimethylgallium and H2O","authors":"Chufeng Hou ,&nbsp;Kai Liang ,&nbsp;Ziyu Yang ,&nbsp;Qiang Wang ,&nbsp;Yuefei Zhang ,&nbsp;Fei Chen","doi":"10.1016/j.jcrysgro.2024.127974","DOIUrl":"10.1016/j.jcrysgro.2024.127974","url":null,"abstract":"<div><div>The Atomic Layer Deposition (ALD) technique is regarded as an effective method for fabricating high-quality Ga<sub>2</sub>O<sub>3</sub> thin films. Trimethyl gallium (TMG), with its high vapor pressure at room temperature (227 Torr), is widely utilized as a gallium precursor in this technique. For oxygen precursors, common choices include O<sub>3</sub> and O<sub>2</sub> plasma. However, the impact of H<sub>2</sub>O as an oxygen precursor on Ga<sub>2</sub>O<sub>3</sub> thin films during Thermal Atomic Layer Deposition (TALD) remains insufficiently explored. This study investigates the temperature window and growth characteristics of Ga<sub>2</sub>O<sub>3</sub> thin films, deposited using TMG and H<sub>2</sub>O as precursors, on sapphire substrates within the temperature range of 250–500 °C. At 250 °C, deposited Ga<sub>2</sub>O<sub>3</sub> films exhibit an amorphous structure, whereas within the 300–500 °C substrate temperature range, they transition to the α-phase. The half-peak width (FWHM) narrows as the temperature increases, with characteristic peaks of the (0006) facets shifting to higher angles at 500 °C. STEM analysis reveals complete coherence between α-Ga<sub>2</sub>O<sub>3</sub> films and the sapphire substrate, indicating a pseudo-crystalline structure formation. The growth rate of the films at 450 °C is 0.083 Å/cycle. Ga<sub>2</sub>O<sub>3</sub> films prepared with H<sub>2</sub>O as the oxygen precursor exhibit Ga-rich properties, with (Ga + Al)/O atomic ratios between 0.88 and 0.91 across the 250–500 °C temperature range. The films’ roughness (Ra) ranges from 0.453 to 0.646 nm. Island-like particles form on the film surface within the 400–500 °C range, smoothing out as the temperature rises. The film’s band gap peaks at 5.50 eV at 450 °C. The reaction of TMG with H<sub>2</sub>O on sapphire substrates yields Ga<sub>2</sub>O<sub>3</sub> films and CH<sub>4</sub> by-products, akin to the trimethylaluminum process.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 127974"},"PeriodicalIF":1.7,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652408","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
Doping behavior and occurrence state of Na impurity in α-calcium sulfate hemihydrate prepared in Na2SO4 solution 在 Na2SO4 溶液中制备的α-半水硫酸钙中 Na 杂质的掺杂行为和发生状态
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-10 DOI: 10.1016/j.jcrysgro.2024.127993
Lusong Wang , Xianbo Li , Yuqi He , Hu Huang , Yawen Du
{"title":"Doping behavior and occurrence state of Na impurity in α-calcium sulfate hemihydrate prepared in Na2SO4 solution","authors":"Lusong Wang ,&nbsp;Xianbo Li ,&nbsp;Yuqi He ,&nbsp;Hu Huang ,&nbsp;Yawen Du","doi":"10.1016/j.jcrysgro.2024.127993","DOIUrl":"10.1016/j.jcrysgro.2024.127993","url":null,"abstract":"<div><div>α-calcium sulfate hemihydrate (α-CSH) is a green building material. The synthesis of α-CSH from industrial phosphogypsum (PG) in Na<sub>2</sub>SO<sub>4</sub> solution is a promising technique, but Na impurity may be introduced into α-CSH crystal. In this study, the doping behavior of Na into α-CSH was investigated, and the occurrence state of Na in α-CSH was clarified. The results show that Na impurity was doped into α-CSH in the form of Na<sub>2</sub>Ca<sub>5</sub>(SO<sub>4</sub>)<sub>2</sub>·3H<sub>2</sub>O, and the doping content of Na<sub>2</sub>O in α-CSH increases with the Na<sub>2</sub>SO<sub>4</sub> concentration and reaction time. Density functional theory (DFT) calculation shows Na impurity is likely to be doped into α-CSH crystal through interstitial filling. Unfortunately, the doping of Na into α-CSH could cause a visible frost phenomenon for the hardened plaster, which has a negative impact on the practical utilization of α-CSH.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 127993"},"PeriodicalIF":1.7,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652407","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
Correlation of interface structure and optical properties of Ga(N,As) and Ga(As,Bi) based type-II hetero structures 基于 Ga(N,As)和 Ga(As,Bi)的 II 型异质结构的界面结构与光学特性的相关性
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-09 DOI: 10.1016/j.jcrysgro.2024.127976
Thilo Hepp, Saleh Firoozabadi, Robin Günkel, Varun Chejarla, Oliver Maßmeyer, Andreas Beyer, Kerstin Volz
{"title":"Correlation of interface structure and optical properties of Ga(N,As) and Ga(As,Bi) based type-II hetero structures","authors":"Thilo Hepp,&nbsp;Saleh Firoozabadi,&nbsp;Robin Günkel,&nbsp;Varun Chejarla,&nbsp;Oliver Maßmeyer,&nbsp;Andreas Beyer,&nbsp;Kerstin Volz","doi":"10.1016/j.jcrysgro.2024.127976","DOIUrl":"10.1016/j.jcrysgro.2024.127976","url":null,"abstract":"<div><div>The type-II band alignment of particular III/V heterostructures is a promising route towards achieving certain wavelengths on specific substrates, which would not be possible with type-I structures. One example is telecommunication lasers on GaAs substrates. This study reports on the progress in combining dilute nitrides and dilute bismides in W-type hetero structures to improve the luminescence intensity, which is a fundamental prerequisite for future incorporation in a laser structure. Increasing the emission wavelength of these structures is challenging and the interface formation is critical, especially as two metastable materials are combined. Here, we investigate the impact of different interface configurations by growing Ga(N,As)/Ga(As,Bi) and Ga(As,Bi)/Ga(N,As) type-II structures. We employ metal–organic vapor phase epitaxy (MOVPE) to grow Ga(N,As) and Ga(As,Bi) layers and investigate the effects of interlayer thicknesses on the structural and optical properties of the hetero structures. The results indicate that − while the introduction of a GaAs interlayer can affect the direct and indirect transitions intensities − it does not significantly improve the interface quality. However, this is strongly influenced by the order in which the materials are grown. The growth of Ga(N,As) on Ga(As,Bi) shows no peculiarities, while the type II transition energy is shifted to lower energies when Ga(As,Bi) is grown on Ga(N,As). High-resolution X-ray diffraction (HR-XRD), photoluminescence (PL) spectroscopy, atomic force microscopy (AFM), and scanning transmission electron microscopy (STEM) were used to characterize the samples.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"651 ","pages":"Article 127976"},"PeriodicalIF":1.7,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719609","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
Quantum chemical study of trimethylindium and trimethylgallium gas-phase reaction pathways in InGaN MOCVD growth 对 InGaN MOCVD 生长过程中三甲基铟和三甲基镓气相反应途径的量子化学研究
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-07 DOI: 10.1016/j.jcrysgro.2024.127992
Zhigang Lu , Jianfeng Pan , Hong Zhang , Chao Jiang , Wenming Yang
{"title":"Quantum chemical study of trimethylindium and trimethylgallium gas-phase reaction pathways in InGaN MOCVD growth","authors":"Zhigang Lu ,&nbsp;Jianfeng Pan ,&nbsp;Hong Zhang ,&nbsp;Chao Jiang ,&nbsp;Wenming Yang","doi":"10.1016/j.jcrysgro.2024.127992","DOIUrl":"10.1016/j.jcrysgro.2024.127992","url":null,"abstract":"<div><div>Density functional theory was used to analyze the formation of InGaN from trimethylindium (TMIn) and trimethylgallium (TMGa) by metalorganic chemical vapor deposition in ammonia in terms of the reaction between trimethyl compounds and NH<sub>3</sub>, as well as the subsequent reactions of the key amino species DMInNH<sub>2</sub>. The calculation model is established in GAUSSIAN 09, and the results obtained by the calculation model are proved to be reliable by comparing with the previous research results. Reaction pathways were assumed and the Gibbs free energy and activation free energy calculation were conducted at different temperatures. TMIn and TMGa can undergo adduct reactions with the first NH<sub>3</sub> molecule at reaction temperatures below 596 K and 465 K, respectively, but they cannot further react with the second NH<sub>3</sub> molecule to form additional products. The temperature range for adduct reactions between TMIn and NH<sub>3</sub> is wider compared to TMGa and NH<sub>3</sub>. In the absence of H radicals in the reaction chamber, DMInNH<sub>2</sub> does not undergo spontaneous CH<sub>3</sub> radical elimination reactions or CH<sub>4</sub> elimination reactions. Instead, DMInNH<sub>2</sub> is more inclined to undergo dimerization reactions and CH<sub>4</sub> elimination reactions with NH<sub>3</sub>, leading to the formation of subsequent products, In(NH<sub>2</sub>)<sub>3</sub> and dimers. However, in the presence of H radicals in the reaction chamber, H radicals can facilitate the CH<sub>3</sub> radical elimination reaction of DMInNH<sub>2</sub> and also promote the NH<sub>2</sub> radical elimination reaction of In(NH<sub>2</sub>)<sub>3,</sub> In(NH<sub>2</sub>)<sub>2</sub> and InNH<sub>2</sub>, enabling these reactions to occur spontaneously within the studied temperature range. Consequently, the subsequent products of DMInNH<sub>2</sub> become indium atoms and dimers.</div></div>","PeriodicalId":353,"journal":{"name":"Journal of Crystal Growth","volume":"650 ","pages":"Article 127992"},"PeriodicalIF":1.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652406","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
Characterization and mid-infrared laser operation in Er:CaF2 single crystal fiber grown by the laser heated pedestal growth method 用激光加热基座生长法生长的 Er:CaF2 单晶光纤的特性和中红外激光器工作原理
IF 1.7 4区 材料科学
Journal of Crystal Growth Pub Date : 2024-11-06 DOI: 10.1016/j.jcrysgro.2024.127991
Xu Wu, Zhen Zhang, Yunfei Wang, Shaochen Liu, Zhonghan Zhang, Liangbi Su, Anhua Wu
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