Fiora Artusio, Rafael Contreras-Montoya, José A. Gavira
The Special Issue “Advances in Pharmaceutical Crystals: Control over Nucleation and Polymorphism” collects eight papers focusing on different aspects of crystallization processes for pharmaceuticals [...]
{"title":"Advances in Pharmaceutical Crystals: Control over Nucleation and Polymorphism","authors":"Fiora Artusio, Rafael Contreras-Montoya, José A. Gavira","doi":"10.3390/cryst14090805","DOIUrl":"https://doi.org/10.3390/cryst14090805","url":null,"abstract":"The Special Issue “Advances in Pharmaceutical Crystals: Control over Nucleation and Polymorphism” collects eight papers focusing on different aspects of crystallization processes for pharmaceuticals [...]","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"47 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202490","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}
Gallium nitride (GaN) semiconductors and their broadband InGaN alloys in their hexagonal phase have been extensively studied over the past 30 years and have allowed the development of blue-ray lasers, which are essential disruptive developments. In addition to high-efficiency white light-emitting diodes, which have revolutionized lighting technologies and generated a great industry around these semiconductors, several transistors have been developed that take advantage of the characteristics of these semiconductors. These include power transistors for high-frequency applications and high-power transistors for power electronics, among other devices, which have far superior achievements. However, less effort has been devoted to studying GaN and InGaN alloys grown in the cubic phase. The metastable or cubic phase of III-N alloys has superior characteristics compared to the hexagonal phase, mainly because of the excellent symmetry. It can be used to improve lighting technologies and develop other devices. Indium gallium nitride, InxGa1−xN alloy, has a variable band interval of 0.7 to 3.4 eV that covers almost the entire solar spectrum, making it a suitable material for increasing the efficiencies of photovoltaic devices. In this study, we successfully synthesized high-quality cubic InGaN films on MgO (100) substrates using plasma-assisted molecular beam epitaxy (PAMBE), demonstrating tunable emissions across the visible spectrum by varying the indium concentration. We significantly reduced the defect density and enhanced the crystalline quality by using an intermediate cubic GaN buffer layer. We not only developed a heterostructure with four GaN/InGaN/GaN quantum wells, achieving violet, blue, yellow, and red emissions, but also highlighted the immense potential of cubic InGaN films for high-efficiency light-emitting diodes and photovoltaic devices. Achieving better p-type doping levels is crucial for realizing diodes with excellent performance, and our findings will pave the way for this advancement.
氮化镓（GaN）半导体及其六方宽带 InGaN 合金在过去 30 年中得到了广泛的研究，并开发出了蓝光激光器，这是至关重要的颠覆性发展。高效白光发光二极管彻底改变了照明技术，并围绕这些半导体催生了一个巨大的产业，除此之外，利用这些半导体的特性还开发出了多种晶体管。其中包括用于高频应用的功率晶体管和用于电力电子设备的大功率晶体管等，这些器件都取得了卓越的成就。然而，人们在研究以立方相生长的氮化镓和氮化铟合金方面投入的精力较少。与六方相相比，III-N 合金的稳定相或立方相具有更优越的特性，这主要是因为它具有出色的对称性。它可用于改进照明技术和开发其他设备。氮化铟镓（InxGa1-xN 合金）具有 0.7 至 3.4 eV 的可变带区间，几乎覆盖了整个太阳光谱，因此是提高光伏设备效率的合适材料。在这项研究中，我们利用等离子体辅助分子束外延（PAMBE）技术在氧化镁（100）衬底上成功合成了高质量的立方 InGaN 薄膜，并通过改变铟的浓度在可见光谱范围内实现了可调发射。通过使用中间立方氮化镓缓冲层，我们大大降低了缺陷密度，提高了结晶质量。我们不仅开发出了具有四个 GaN/InGaN/GaN 量子阱的异质结构，实现了紫光、蓝光、黄光和红光的发射，还凸显了立方 InGaN 薄膜在高效发光二极管和光伏器件方面的巨大潜力。实现更好的 p 型掺杂水平对于实现性能卓越的二极管至关重要，而我们的研究成果将为这一进步铺平道路。
{"title":"Review of the Properties of GaN, InN, and Their Alloys Obtained in Cubic Phase on MgO Substrates by Plasma-Enhanced Molecular Beam Epitaxy","authors":"Edgar López Luna, Miguel Ángel Vidal","doi":"10.3390/cryst14090801","DOIUrl":"https://doi.org/10.3390/cryst14090801","url":null,"abstract":"Gallium nitride (GaN) semiconductors and their broadband InGaN alloys in their hexagonal phase have been extensively studied over the past 30 years and have allowed the development of blue-ray lasers, which are essential disruptive developments. In addition to high-efficiency white light-emitting diodes, which have revolutionized lighting technologies and generated a great industry around these semiconductors, several transistors have been developed that take advantage of the characteristics of these semiconductors. These include power transistors for high-frequency applications and high-power transistors for power electronics, among other devices, which have far superior achievements. However, less effort has been devoted to studying GaN and InGaN alloys grown in the cubic phase. The metastable or cubic phase of III-N alloys has superior characteristics compared to the hexagonal phase, mainly because of the excellent symmetry. It can be used to improve lighting technologies and develop other devices. Indium gallium nitride, InxGa1−xN alloy, has a variable band interval of 0.7 to 3.4 eV that covers almost the entire solar spectrum, making it a suitable material for increasing the efficiencies of photovoltaic devices. In this study, we successfully synthesized high-quality cubic InGaN films on MgO (100) substrates using plasma-assisted molecular beam epitaxy (PAMBE), demonstrating tunable emissions across the visible spectrum by varying the indium concentration. We significantly reduced the defect density and enhanced the crystalline quality by using an intermediate cubic GaN buffer layer. We not only developed a heterostructure with four GaN/InGaN/GaN quantum wells, achieving violet, blue, yellow, and red emissions, but also highlighted the immense potential of cubic InGaN films for high-efficiency light-emitting diodes and photovoltaic devices. Achieving better p-type doping levels is crucial for realizing diodes with excellent performance, and our findings will pave the way for this advancement.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"54 35 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202493","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}
Sn-Pb perovskite solar cells, which have the advantages of low toxicity and a simple preparation process, have witnessed rapid development in recent years, with the power conversion efficiency for single-junction solar cells exceeding 23%. Nevertheless, the problems of poor crystalline quality of Sn-Pb perovskite films arising from rapid crystallization rate and facile oxidation of Sn2+ to Sn4+ have become key issues for the further development of Sn-Pb perovskite solar cells. Herein, we report the incorporation of triazinamide (N-(6-methyl-3-oxo-2,5-dihydro-1,2,4-Triazin-4(3H)-YL) acetamide) as an additive to regulate the crystalline growth of Sn-Pb perovskite films, resulting in films with low trap density and large grain size. The triazinamide additive effectively passivated defects in the perovskite films. As a result, the triazinamide-modified perovskite solar cells achieved a higher efficiency of 15.73%, compared with 13.32% for the control device, significantly improving device performance. Notably, the optimal triazinamide-modified perovskite solar cell maintained 72% of its initial power conversion efficiency after being stored in an air environment for nearly 300 h, while only 18% of the power conversion efficiency of the control perovskite solar cell was retained. This study proposes an effective strategy for fabricating highly efficient and stable Sn-Pb perovskite solar cells.
{"title":"Defect Passivation for Highly Efficient and Stable Sn-Pb Perovskite Solar Cells","authors":"Tengteng Li, Fupeng Ma, Yafeng Hao, Huijia Wu, Pu Zhu, Ziwei Li, Fengchao Li, Jiangang Yu, Meihong Liu, Cheng Lei, Ting Liang","doi":"10.3390/cryst14090802","DOIUrl":"https://doi.org/10.3390/cryst14090802","url":null,"abstract":"Sn-Pb perovskite solar cells, which have the advantages of low toxicity and a simple preparation process, have witnessed rapid development in recent years, with the power conversion efficiency for single-junction solar cells exceeding 23%. Nevertheless, the problems of poor crystalline quality of Sn-Pb perovskite films arising from rapid crystallization rate and facile oxidation of Sn2+ to Sn4+ have become key issues for the further development of Sn-Pb perovskite solar cells. Herein, we report the incorporation of triazinamide (N-(6-methyl-3-oxo-2,5-dihydro-1,2,4-Triazin-4(3H)-YL) acetamide) as an additive to regulate the crystalline growth of Sn-Pb perovskite films, resulting in films with low trap density and large grain size. The triazinamide additive effectively passivated defects in the perovskite films. As a result, the triazinamide-modified perovskite solar cells achieved a higher efficiency of 15.73%, compared with 13.32% for the control device, significantly improving device performance. Notably, the optimal triazinamide-modified perovskite solar cell maintained 72% of its initial power conversion efficiency after being stored in an air environment for nearly 300 h, while only 18% of the power conversion efficiency of the control perovskite solar cell was retained. This study proposes an effective strategy for fabricating highly efficient and stable Sn-Pb perovskite solar cells.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"8 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202494","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}
The split-sleeve cold expansion technology is widely used in the aerospace industry, particularly for fastening holes, to enhance the fatigue life of components. However, to ensure proper assembly and improve surface integrity, reaming of the cold-expanded holes is necessary. This study investigates the effects of cold expansion and reaming processes on the fatigue performance of 7050-T7451 aluminum alloy. Fatigue tests, residual stress measurements, and microstructural analyses of the hole edges were conducted on specimens with four different hole diameters after cold expansion and reaming. It was found that the depth of reaming significantly affects fatigue life. During the cold expansion process, the compressive residual stress formed around the hole effectively improves fatigue performance. The experiments demonstrated that reaming by 0.2 mm to 0.4 mm helps eliminate minor defects, thereby improving fatigue life. However, reaming beyond 0.5 mm may lead to stress relief and the removal of dense grains at the hole edges, reducing fatigue life. Therefore, determining the optimal reaming size is crucial for enhancing the reliability of aerospace fasteners.
{"title":"Experimental Study of Reaming Sizes on Fatigue Life of Cold-Expanded 7050-T7451 Aluminum Alloy","authors":"Muyu Guan, Qichao Xue, Zixin Zhuang, Quansheng Hu, Hui Qi","doi":"10.3390/cryst14090803","DOIUrl":"https://doi.org/10.3390/cryst14090803","url":null,"abstract":"The split-sleeve cold expansion technology is widely used in the aerospace industry, particularly for fastening holes, to enhance the fatigue life of components. However, to ensure proper assembly and improve surface integrity, reaming of the cold-expanded holes is necessary. This study investigates the effects of cold expansion and reaming processes on the fatigue performance of 7050-T7451 aluminum alloy. Fatigue tests, residual stress measurements, and microstructural analyses of the hole edges were conducted on specimens with four different hole diameters after cold expansion and reaming. It was found that the depth of reaming significantly affects fatigue life. During the cold expansion process, the compressive residual stress formed around the hole effectively improves fatigue performance. The experiments demonstrated that reaming by 0.2 mm to 0.4 mm helps eliminate minor defects, thereby improving fatigue life. However, reaming beyond 0.5 mm may lead to stress relief and the removal of dense grains at the hole edges, reducing fatigue life. Therefore, determining the optimal reaming size is crucial for enhancing the reliability of aerospace fasteners.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"93 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202495","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}
In recent years, many studies have been published on CVD diamond growth, but the reason for the irregular blue surface fluorescence of CVD diamond under ultra-deep UV radiation (i.e., under DiamondView) is still unclear. Here, a batch of as-grown and LPHT-annealed CVD synthetic diamond samples from a Chinese company in Zhejiang were analyzed for the various spectral (infrared (IR), UV–visible absorption, Raman, and photoluminescence (PL)) characteristics to explore the origin of surface blue fluorescence. The results show that the samples are nitrogen-doped type IIa CVD synthetic diamonds. Spectral peaks of the earlier CVD products, e.g., 3123 cm−1 (NVH0) (IR absorption spectrum) and 596/597 nm (PL emission spectrum), are absent in these samples, while the peaks at 736.5/736.8 nm (SiV−) in the UV or PL spectra are less common. PL spectra and DiamondView fluorescence indicate that the samples have generally strong luminescence peaks at 637 nm in the NV− center, 575 nm in the NV0 center, and other luminescence peaks caused by nitrogen-related defects. The as-grown samples observed under DiamondView show orange-red fluorescence accompanied by striations due to step-flow growth, and blue fluorescence appears as irregular threads or bundles on the surface. The LPHT-annealed sample shows weaker fluorescence with localized patches of green fluorescence contributed by weak H3 centers. The micro-IR spectra suggest that the unique blue fluorescence in the CVD diamond may be related to the dislocations caused by sp3-CH2 due to the incomplete dehydrogenation of hydrocarbon groups in the raw material.
{"title":"Spectral Characteristics of Nitrogen-Doped CVD Synthetic Diamonds and the Origin of Surface Blue Fluorescence","authors":"Yu Zhang, Guanghai Shi, Zixuan Xie","doi":"10.3390/cryst14090804","DOIUrl":"https://doi.org/10.3390/cryst14090804","url":null,"abstract":"In recent years, many studies have been published on CVD diamond growth, but the reason for the irregular blue surface fluorescence of CVD diamond under ultra-deep UV radiation (i.e., under DiamondView) is still unclear. Here, a batch of as-grown and LPHT-annealed CVD synthetic diamond samples from a Chinese company in Zhejiang were analyzed for the various spectral (infrared (IR), UV–visible absorption, Raman, and photoluminescence (PL)) characteristics to explore the origin of surface blue fluorescence. The results show that the samples are nitrogen-doped type IIa CVD synthetic diamonds. Spectral peaks of the earlier CVD products, e.g., 3123 cm−1 (NVH0) (IR absorption spectrum) and 596/597 nm (PL emission spectrum), are absent in these samples, while the peaks at 736.5/736.8 nm (SiV−) in the UV or PL spectra are less common. PL spectra and DiamondView fluorescence indicate that the samples have generally strong luminescence peaks at 637 nm in the NV− center, 575 nm in the NV0 center, and other luminescence peaks caused by nitrogen-related defects. The as-grown samples observed under DiamondView show orange-red fluorescence accompanied by striations due to step-flow growth, and blue fluorescence appears as irregular threads or bundles on the surface. The LPHT-annealed sample shows weaker fluorescence with localized patches of green fluorescence contributed by weak H3 centers. The micro-IR spectra suggest that the unique blue fluorescence in the CVD diamond may be related to the dislocations caused by sp3-CH2 due to the incomplete dehydrogenation of hydrocarbon groups in the raw material.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"25 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202497","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}
Germanium (Ge) is a system-forming material of IR photonics for the atmospheric transparency window of 8–14 µm. For optics of the 3–5 µm range, more widespread silicon (Si), which has phonon absorption bands in the long-wave region, is predominantly used. A technology for growing Ge single crystals has been developed, allowing the production of precision optical parts up to 500 mm in diameter. Ge is used primarily for the production of transparent optical parts for thermal imaging devices in the 8–14 µm range. In addition, germanium components are widely used in a large number of optical devices where such properties as mechanical strength, good thermal properties, and climatic resistance are required. A very important area of application of germanium is nonlinear optics, primarily acousto-optics. The influence of doping impurities and temperature on the absorption of IR radiation in germanium is considered in detail. The properties of germanium photodetectors are reported, primarily on the effect of photon drag of holes. Optical properties in the THz range are considered. The features of optical properties for all five stable isotopes of germanium are studied. The isotopic shift of absorption bands in the IR region, caused by phonon phenomena, which was discovered by the authors for the first time, is considered.
{"title":"Germanium Single Crystals for Photonics","authors":"Grigory Kropotov, Vladimir Rogalin, Ivan Kaplunov","doi":"10.3390/cryst14090796","DOIUrl":"https://doi.org/10.3390/cryst14090796","url":null,"abstract":"Germanium (Ge) is a system-forming material of IR photonics for the atmospheric transparency window of 8–14 µm. For optics of the 3–5 µm range, more widespread silicon (Si), which has phonon absorption bands in the long-wave region, is predominantly used. A technology for growing Ge single crystals has been developed, allowing the production of precision optical parts up to 500 mm in diameter. Ge is used primarily for the production of transparent optical parts for thermal imaging devices in the 8–14 µm range. In addition, germanium components are widely used in a large number of optical devices where such properties as mechanical strength, good thermal properties, and climatic resistance are required. A very important area of application of germanium is nonlinear optics, primarily acousto-optics. The influence of doping impurities and temperature on the absorption of IR radiation in germanium is considered in detail. The properties of germanium photodetectors are reported, primarily on the effect of photon drag of holes. Optical properties in the THz range are considered. The features of optical properties for all five stable isotopes of germanium are studied. The isotopic shift of absorption bands in the IR region, caused by phonon phenomena, which was discovered by the authors for the first time, is considered.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"20 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202499","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}
To improve the electrochemical activity and discharge performance of an aluminum-air (Al-air) battery, a commercial 6061 alloy (Al6061) was selected as the anode, and CeO2 was also added inside the anode to enhance its performance. The CeO2/Al6061 composite was prepared using selective laser melting (SLM) technology. The influence of hatch spacing on the forming quality, corrosion resistance, and discharge performance of the anode was studied in detail. The results showed that with an increase in hatch spacing, the density, corrosion resistance, and discharge performance of the anode first increased and then decreased. When the hatch spacing is 0.13 mm, the anode has the best forming quality. At this point, the density reaches 98.39%, and the self-corrosion rate (SCR) decreases to 2.596 × 10−4 g·cm−2·min−1. Meanwhile, the anode exhibits its highest electrochemical activity and discharge voltage, which is up to −1.570 V. The change in anode performance is related to the defects generated during the SLM forming process. For samples with fewer defects, the anode can dissolve uniformly, while for samples with more defects, the electrode solution is prone to penetrate the defects, causing uneven corrosion and reducing electrochemical and discharge activity.
{"title":"The Effect of Hatch Spacing on the Electrochemistry and Discharge Performance of a CeO2/Al6061 Anode for an Al-Air Battery via Selective Laser Melting","authors":"Yinbiao Li, Weipeng Duan","doi":"10.3390/cryst14090797","DOIUrl":"https://doi.org/10.3390/cryst14090797","url":null,"abstract":"To improve the electrochemical activity and discharge performance of an aluminum-air (Al-air) battery, a commercial 6061 alloy (Al6061) was selected as the anode, and CeO2 was also added inside the anode to enhance its performance. The CeO2/Al6061 composite was prepared using selective laser melting (SLM) technology. The influence of hatch spacing on the forming quality, corrosion resistance, and discharge performance of the anode was studied in detail. The results showed that with an increase in hatch spacing, the density, corrosion resistance, and discharge performance of the anode first increased and then decreased. When the hatch spacing is 0.13 mm, the anode has the best forming quality. At this point, the density reaches 98.39%, and the self-corrosion rate (SCR) decreases to 2.596 × 10−4 g·cm−2·min−1. Meanwhile, the anode exhibits its highest electrochemical activity and discharge voltage, which is up to −1.570 V. The change in anode performance is related to the defects generated during the SLM forming process. For samples with fewer defects, the anode can dissolve uniformly, while for samples with more defects, the electrode solution is prone to penetrate the defects, causing uneven corrosion and reducing electrochemical and discharge activity.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"186 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202500","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}
The valley degree of freedom, as a new information carrier, is important for basic physical research and the development of advanced devices. Herein, using first-principle calculations, we predict that two-dimensional Hf2TeIX (X = I, Br) monolayers harbor intriguing valley properties. Without considering spin–orbit coupling (SOC), the Hf2TeI2 monolayer has a semi-metallic nature, with Dirac cones located at the high-symmetry point K, and feature, with considerable Fermi velocity. When the SOC is taken into account, a band gap opening of 271 meV can be observed at the Dirac cones. More interestingly, the Hf2TeIBr monolayer exhibits intrinsic spatial inversion symmetry breaking, which leads to the emergence of valley-contrasting physics under SOC. This is demonstrated by the presence of spin–valley splitting and opposite Berry curvature at adjacent K points. Besides, the spin–valley splitting, the band gap and magnitude of the Berry curvature of the Hf2TeIBr monolayer can be effectively tuned by strain engineering. These findings contribute significantly to the design of valleytronic devices and extend opportunities for exploring two-dimensional valley materials.
{"title":"Prediction of Intriguing Valley Properties in Two-Dimensional Hf2TeIX (X = I, Br) Monolayers","authors":"Kaiyuan He, Peiji Wang","doi":"10.3390/cryst14090794","DOIUrl":"https://doi.org/10.3390/cryst14090794","url":null,"abstract":"The valley degree of freedom, as a new information carrier, is important for basic physical research and the development of advanced devices. Herein, using first-principle calculations, we predict that two-dimensional Hf2TeIX (X = I, Br) monolayers harbor intriguing valley properties. Without considering spin–orbit coupling (SOC), the Hf2TeI2 monolayer has a semi-metallic nature, with Dirac cones located at the high-symmetry point K, and feature, with considerable Fermi velocity. When the SOC is taken into account, a band gap opening of 271 meV can be observed at the Dirac cones. More interestingly, the Hf2TeIBr monolayer exhibits intrinsic spatial inversion symmetry breaking, which leads to the emergence of valley-contrasting physics under SOC. This is demonstrated by the presence of spin–valley splitting and opposite Berry curvature at adjacent K points. Besides, the spin–valley splitting, the band gap and magnitude of the Berry curvature of the Hf2TeIBr monolayer can be effectively tuned by strain engineering. These findings contribute significantly to the design of valleytronic devices and extend opportunities for exploring two-dimensional valley materials.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"28 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202498","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}
Steven T. Montoya, Shah A. H. Shanto, Robert A. Walker
Stabilized Li6.25La3Al0.25 Zr2O12 (cubic LLZO or c-LLZO) is a Li+-conducting ceramic with ionic conductivities approaching 1 mS-cm. Processing c LLZO so that it is suitable for use as a solid state electrolyte in all solid state batteries, however, is challenging due to the formation of secondary phases at elevated temperatures. The work described in this manuscript examines the formation of one such secondary phase La2Zr2O7 (LZO) formed during sintering c LLZO at 1000 °C. Specifically, spatially resolved Raman spectroscopy and X-ray Diffraction (XRD) measurements have identified gradients in Li distributions in the Li ion (Li+)-conducting ceramic Li6.25La3Al0.25 Zr2O12 (cubic LLZO or c-LLZO) created by thermal processing. Sintering c-LLZO under conditions relevant to solid state Li+ electrolyte fabrication conditions lead to Li+ loss and the formation of new phases. Specifically, sintering for 1 h at 1000 °C leads to Li+ depletion and the formation of the pyrochlore lanthanum zirconate (La2Zr2O7 or LZO), a material known to be both electronically and ionically insulating. Circular c-LLZO samples are covered on the top and bottom surfaces, exposing only the 1.6 mm-thick sample perimeter to the furnace’s ambient air. Sintered samples show a radially symmetric LZO gradient, with more LZO at the center of the pellet and considerably less LZO at the edges. This profile implies that Li+ diffusion through the material is faster than Li+ loss through volatilization, and that Li+ migration from the center of the sample to the edges is not completely reversible. These conditions lead to a net depletion of Li+ at the sample center. Findings presented in this work suggest new strategies for LLZO processing that will minimize Li+ loss during sintering, leading to a more homogeneous material with more reproducible electrochemical behavior.
{"title":"Lithium Volatilization and Phase Changes during Aluminum-Doped Cubic Li6.25La3Zr2Al0.25O12 (c-LLZO) Processing","authors":"Steven T. Montoya, Shah A. H. Shanto, Robert A. Walker","doi":"10.3390/cryst14090795","DOIUrl":"https://doi.org/10.3390/cryst14090795","url":null,"abstract":"Stabilized Li6.25La3Al0.25 Zr2O12 (cubic LLZO or c-LLZO) is a Li+-conducting ceramic with ionic conductivities approaching 1 mS-cm. Processing c LLZO so that it is suitable for use as a solid state electrolyte in all solid state batteries, however, is challenging due to the formation of secondary phases at elevated temperatures. The work described in this manuscript examines the formation of one such secondary phase La2Zr2O7 (LZO) formed during sintering c LLZO at 1000 °C. Specifically, spatially resolved Raman spectroscopy and X-ray Diffraction (XRD) measurements have identified gradients in Li distributions in the Li ion (Li+)-conducting ceramic Li6.25La3Al0.25 Zr2O12 (cubic LLZO or c-LLZO) created by thermal processing. Sintering c-LLZO under conditions relevant to solid state Li+ electrolyte fabrication conditions lead to Li+ loss and the formation of new phases. Specifically, sintering for 1 h at 1000 °C leads to Li+ depletion and the formation of the pyrochlore lanthanum zirconate (La2Zr2O7 or LZO), a material known to be both electronically and ionically insulating. Circular c-LLZO samples are covered on the top and bottom surfaces, exposing only the 1.6 mm-thick sample perimeter to the furnace’s ambient air. Sintered samples show a radially symmetric LZO gradient, with more LZO at the center of the pellet and considerably less LZO at the edges. This profile implies that Li+ diffusion through the material is faster than Li+ loss through volatilization, and that Li+ migration from the center of the sample to the edges is not completely reversible. These conditions lead to a net depletion of Li+ at the sample center. Findings presented in this work suggest new strategies for LLZO processing that will minimize Li+ loss during sintering, leading to a more homogeneous material with more reproducible electrochemical behavior.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"20 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202503","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}
Shaokun Wu, Mingyue He, Mei Yang, Bijie Peng, Yujia Shi, Kaiyue Sun
This study measured the infrared spectra of secondary minerals in the oxidation zones of three types of copper ores: dioptase, malachite, and azurite, and assigned the peak positions of OH stretching vibrations and the origins of OH combination vibrations. Dioptase contains three types of water molecules with different orientations within its ring channels, which exhibit six kinds of OH stretching vibrations in the 3000–3600 cm−1 range; the bond length range is 2.652 to 2.887 Å. Among them, the 3443 cm−1 band shows strong near-infrared activity and combines with Si–O vibrations or OH bending vibrations in the structure, resulting in five combination vibration peaks in the 4000–5000 cm−1 range. Malachite contains two inequivalent hydroxyls in its structure, leading to two OH stretching vibrations in the high-frequency region located at 3314 and 3402 cm−1, respectively. Azurite contains only one type of hydroxyl, and thus only one characteristic OH stretching vibration is present at 3424 cm−1. The OH stretching vibrations of malachite and azurite mainly combine with [CO3]2− vibrations or OH bending vibrations, leading to six and five combination peaks in the OH combination vibration region, respectively. By analyzing the combination of peak positions at 4341 cm−1 in the near-infrared spectrum, the merged OH bending vibration at 921 cm−1 in azurite was discovered. Spectroscopic research on secondary minerals can better provide a basis for ore exploration and geological remote sensing.
{"title":"Near-Infrared Spectroscopic Study of Secondary Minerals in the Oxidation Zones of Copper-Bearing Deposits","authors":"Shaokun Wu, Mingyue He, Mei Yang, Bijie Peng, Yujia Shi, Kaiyue Sun","doi":"10.3390/cryst14090791","DOIUrl":"https://doi.org/10.3390/cryst14090791","url":null,"abstract":"This study measured the infrared spectra of secondary minerals in the oxidation zones of three types of copper ores: dioptase, malachite, and azurite, and assigned the peak positions of OH stretching vibrations and the origins of OH combination vibrations. Dioptase contains three types of water molecules with different orientations within its ring channels, which exhibit six kinds of OH stretching vibrations in the 3000–3600 cm−1 range; the bond length range is 2.652 to 2.887 Å. Among them, the 3443 cm−1 band shows strong near-infrared activity and combines with Si–O vibrations or OH bending vibrations in the structure, resulting in five combination vibration peaks in the 4000–5000 cm−1 range. Malachite contains two inequivalent hydroxyls in its structure, leading to two OH stretching vibrations in the high-frequency region located at 3314 and 3402 cm−1, respectively. Azurite contains only one type of hydroxyl, and thus only one characteristic OH stretching vibration is present at 3424 cm−1. The OH stretching vibrations of malachite and azurite mainly combine with [CO3]2− vibrations or OH bending vibrations, leading to six and five combination peaks in the OH combination vibration region, respectively. By analyzing the combination of peak positions at 4341 cm−1 in the near-infrared spectrum, the merged OH bending vibration at 921 cm−1 in azurite was discovered. Spectroscopic research on secondary minerals can better provide a basis for ore exploration and geological remote sensing.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"8 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202504","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：