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Simultaneous Improvements of Physicochemical Properties and Anti-Microbial Activity of Berberine via Forming Salt with Gallic Acid 通过与没食子酸成盐同时改善小檗碱的理化性质和抗微生物活性
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-11 DOI: 10.1002/crat.202300219
Yi Chen, Xirui Yang, Guolian Ren, Shuqiu Zhang, Guoshun Zhang
{"title":"Simultaneous Improvements of Physicochemical Properties and Anti-Microbial Activity of Berberine via Forming Salt with Gallic Acid","authors":"Yi Chen,&nbsp;Xirui Yang,&nbsp;Guolian Ren,&nbsp;Shuqiu Zhang,&nbsp;Guoshun Zhang","doi":"10.1002/crat.202300219","DOIUrl":"10.1002/crat.202300219","url":null,"abstract":"<p>Implementing combination medication through crystal engineering technology receives increasing attention from researchers due to improvements in the clinical treatment effects as well as the physicochemical properties of the drug. Berberine (BER) is commonly used to treat gastroenteritis and bacterial diarrhea, with the problems of poor solubility and low oral bioavailability. Recently, it is found that gallic acid (GA) also has anti-inflammatory and anti-bacterial activities. Therefore, if the above-mentioned two ingredients can be combined, it is possible to enhance the therapeutic effects and physicochemical properties of BER. Inspired by this, 8-hydroxy-7,8-dihydroberberine (8H-HBER) in this study is employed to react with gallic acid to yield BER gallate dihydrate (2BER-2GA-2 W). Furthermore, dissolution experiments demonstrate that the maximum apparent solubility (MAS) of 2BER-2GA-2 W in dilute hydrochloric acid solution medium (pH 1.2) has increased by 7 times compared to the commercial form of BER, because of avoiding the common-ion effect. Moreover, 2BER-2GA-2 W has also obviously enhanced stability relative to the commercial form of BER. In addition, 2BER-2GA-2 W has a better inhibitory effect on <i>Staphylococcus aureus (S. aureus)</i> relative to the commercial form of BER. Hence, 2BER-2GA-2 W will be a promising solid-state form of BER for its further development.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140105571","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
Influence of ZnSb2O6 Doping on Phase, Electrical and Dielectric Properties of ZnO Varistors 掺杂 ZnSb2O6 对氧化锌压敏电阻相位、电气和介电特性的影响
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-11 DOI: 10.1002/crat.202300283
Hui Li, Zhen-Yuan Li, Yong Chen, Mao-Hua Wang
{"title":"Influence of ZnSb2O6 Doping on Phase, Electrical and Dielectric Properties of ZnO Varistors","authors":"Hui Li,&nbsp;Zhen-Yuan Li,&nbsp;Yong Chen,&nbsp;Mao-Hua Wang","doi":"10.1002/crat.202300283","DOIUrl":"10.1002/crat.202300283","url":null,"abstract":"<p>The present investigation reports the variations of the microstructure and electrical properties due to a change in the ZnSb<sub>2</sub>O<sub>6</sub> content of ZnO varistors. The impact of the ZnSb<sub>2</sub>O<sub>6</sub> additive on both microstructure and electrical properties in ZnO varistors is studied via the X-ray diffraction (XRD) and an impedance analyzer. Zn<sub>7</sub>Sb<sub>2</sub>O<sub>12</sub> spinel phase and single hexagonal ZnO phase are detected in ZnO varistors with the addition of ZnSb<sub>2</sub>O<sub>6</sub>. The ZnO varistors with 5 mol% ZnSb<sub>2</sub>O<sub>6</sub> have the highest nonlinear coefficient (43.2) and the lowest leakage current density (3.96 A cm<sup>−2</sup>). The resistivity of grain boundary <i>ρ</i><sub>gb</sub> increases continuously with the increasing content of ZnSb<sub>2</sub>O<sub>6</sub> as demonstrated by impedance measurements. Additionally, low values of dielectric loss at high frequencies suggest a ZnO varistor doped with ZnSb<sub>2</sub>O<sub>6</sub> is suitable for high frequency device applications.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140116015","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
Study on Epitaxial Growth of High-Quality InSb Materials 高质量锑铟材料的外延生长研究
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-11 DOI: 10.1002/crat.202300297
Jing Zhang, Lin Yang, Ping Wang
{"title":"Study on Epitaxial Growth of High-Quality InSb Materials","authors":"Jing Zhang,&nbsp;Lin Yang,&nbsp;Ping Wang","doi":"10.1002/crat.202300297","DOIUrl":"10.1002/crat.202300297","url":null,"abstract":"<p>This paper discusses the optimization of the growth temperature and Sb/In ratio of 1 µm InSb thin films grown on GaAs substrates by molecular beam epitaxy due to the InSb materials with larger lattice constants have smaller growth windows. The results show that atomic steps can be clearly seen in InSb thin films grown at 420 °C with a Sb/In ratio of 6. The InSb material grown under this condition has the smallest FWHM, indicating the best crystal quality. At the same time, the highest electron mobility measured at room temperature is 38860 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. The transport properties and crystal quality of InSb/Al<i><sub>x</sub></i>In<sub>1-</sub><i><sub>x</sub></i>Sb heterostructures corresponding to different Al compositions are also studied. The results show that as the Al component increases, dislocation scattering caused by lattice mismatch affects the electron mobility of the channel layer. The highest electron mobility of InSb/Al<i><sub>x</sub></i>In<sub>1-</sub><i><sub>x</sub></i>Sb heterostructures obtained is 18900 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup> at room temperature.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140116022","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
Effect of Zirconium Content on Defect Structure and Light Damage Resistance of Zr:Dy:LiNbO3 Crystals 锆含量对 Zr:Dy:LiNbO3 晶体缺陷结构和抗光损伤性的影响
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-11 DOI: 10.1002/crat.202300255
Li Dai, Lin Zhang, Houliang Wang, Ning Lai
{"title":"Effect of Zirconium Content on Defect Structure and Light Damage Resistance of Zr:Dy:LiNbO3 Crystals","authors":"Li Dai,&nbsp;Lin Zhang,&nbsp;Houliang Wang,&nbsp;Ning Lai","doi":"10.1002/crat.202300255","DOIUrl":"10.1002/crat.202300255","url":null,"abstract":"<p>In this paper, Zr:Dy:LiNbO<sub>3</sub> crystals are prepared by traditional pull-up method, in which Zr<sup>4+</sup> doping concentrations are 0, 1, 2, and 4 mol%, respectively. In this paper, the defective structure of Zr:Dy:LiNbO<sub>3</sub> crystals and their resistance to photodamage under different Zr<sup>4+</sup> concentration doping are studied. Firstly, the influence of Zr<sup>4+</sup> doping concentration on the defective structure of Zr:Dy:LiNbO<sub>3</sub> crystal and the occupancy of doped ions under different Zr<sup>4+</sup> concentrations are tested and discussed by infrared (IR) absorption spectroscopy and ultraviolet-visible near-infrared (UV–vis–NIR) absorption spectroscopy. The Judd–Ofelt theoretical analysis results show that when the concentration of doped Zr<sup>4+</sup> is 2 mol%, the spectral quality factor (X) of Dy<sup>3+</sup> in lithium niobate crystals is significantly improved compared with that of Dy<sup>3+</sup> in other crystals. Secondly, resistance to photodamage of Zr:Dy:LiNbO<sub>3</sub> crystals is studied and analyzed by the light scattering exposure energy flow threshold method. The results show that when the concentration of doped Zr<sup>4+</sup> ions reaches 4 mol%, the exposure energy value is increased by 210 times compared with the no doping, which greatly improves the anti-photodamage performance of the crystal.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 6","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140116016","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
Cocrystallization for Improving Anticancer Activity of Drugs 提高药物抗癌活性的共晶技术
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-04 DOI: 10.1002/crat.202300253
Amin Alvani, Ali Shayanfar
{"title":"Cocrystallization for Improving Anticancer Activity of Drugs","authors":"Amin Alvani,&nbsp;Ali Shayanfar","doi":"10.1002/crat.202300253","DOIUrl":"10.1002/crat.202300253","url":null,"abstract":"<p>Cocrystallization can change the physicochemical and pharmacokinetic properties of active pharmaceutical ingredients (API) and improve biological activities. This study focuses on the documented biological activities of APIs in cocrystal form, specifically those with anticancer properties. Additionally, the mechanisms by which these APIs exhibit modified anticancer effects are discussed. Generally, this technique can change anticancer activity through solubilization, enhancing dissolution rate, permeability improvement, stabilization, producing a slow-release form, and retaining transient in solution and interaction with receptors.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140047060","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
Advances in Carbamazepine Cocrystals: A Review 卡马西平共晶体的研究进展:综述
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-04 DOI: 10.1002/crat.202300296
Sandesh S. Kalantri, Manishkumar D. Yadav
{"title":"Advances in Carbamazepine Cocrystals: A Review","authors":"Sandesh S. Kalantri,&nbsp;Manishkumar D. Yadav","doi":"10.1002/crat.202300296","DOIUrl":"10.1002/crat.202300296","url":null,"abstract":"<p>Carbamazepine (CBZ), a widely used antiepileptic drug, is known for its therapeutic efficacy but exhibits suboptimal physicochemical characteristics, including limited bioavailability, low solubility, and poor dissolution rates. In recent years, cocrystallization has emerged as a promising approach to improve these properties and enhance the overall performance of CBZ. This review paper presents a comprehensive exploration of the advances in CBZ cocrystals, focusing on their role in enhancing bioavailability, solubility/dissolution rates, morphology, and stability compared to raw CBZ. It delves into the in-depth examination of computational techniques, such as molecular modelling and crystal structure prediction, that play a pivotal role in the rational design and prediction of CBZ cocrystals, thereby expediting the development process. Additionally, the morphological attributes of CBZ cocrystals are discussed, shedding light on how the unique crystal structures affect their physical properties. Stability is another critical aspect addressed in this review, encompassing thermal, physical, and chemical stability. The thermal behavior of CBZ cocrystals is analyzed through differential scanning calorimetry (DSC), and their crystal structures are characterized by techniques such as X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR). These analyses reveal the stability and structural changes of CBZ cocrystals under various conditions, providing valuable insights for formulation and storage. In summary, this comprehensive review paper amalgamates the latest advancements in CBZ cocrystals, demonstrating their capacity to significantly improve bioavailability, solubility, dissolution rates, and stability.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140047061","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
Crystal Growth, Optical, Thermal, DFT and Z-Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications 用于非线性光学应用的富马酸咪唑鎓晶体的晶体生长、光学、热学、DFT 和 Z 扫描研究
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-03-04 DOI: 10.1002/crat.202300229
Elavarasi Chinnakannu, Mugundan Sankar, Senthilkumar Chandran, Keerthivasan Thamotharan, Srinivasan Manickam
{"title":"Crystal Growth, Optical, Thermal, DFT and Z-Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications","authors":"Elavarasi Chinnakannu,&nbsp;Mugundan Sankar,&nbsp;Senthilkumar Chandran,&nbsp;Keerthivasan Thamotharan,&nbsp;Srinivasan Manickam","doi":"10.1002/crat.202300229","DOIUrl":"10.1002/crat.202300229","url":null,"abstract":"<p>Organic imidazolium hydrogen fumarate (IHF) crystals are grown using the slow evaporation method. The IHF has triclinic crystal structure. The <sup>1</sup>H NMR spectrum has five chemical shifts for the IHF crystal. The band at 3155 cm<sup>−1</sup> in IR occurs due to the presence of O─H stretching vibration of the IHF molecule. The bandgap value of the IHF crystal is determined to be 4.6 eV. The intense violet emission band is noted at 361 nm. The IHF crystal has thermal stability value of 179 °C. Hirshfeld surface is used to find out the different intermolecular interactions of the IHF crystal. The HOMO–LUMO energy gap is determined to be 4.70 eV. The hydrogen atoms have positive potential in the MEP analysis. The high stabilization energy of 56.81 kcal mol<sup>−1</sup> is noticed for π*(C1─N7) → π*(C2─C3) interaction. The third-order NLO susceptibility (χ<sup>(3)</sup>) of the IHF is 2.08934 × 10<sup>−9</sup> esu.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 5","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140047239","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
Exploring mc-Silicon Wafers: Utilizing Machine Learning to Enhance Wafer Quality Through Etching Studies 探索微晶硅晶片:利用机器学习通过蚀刻研究提高硅片质量
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-02-29 DOI: 10.1002/crat.202300279
Madhesh Raji, Sreeja Balakrishnapillai Suseela, Srinivasan Manikkam, Gowthami Anbazhagan, Kentaro Kutsukake, Keerthivasan Thamotharan, Ramadoss Rajavel, Noritaka Usami, Ramasamy Perumalsamy
{"title":"Exploring mc-Silicon Wafers: Utilizing Machine Learning to Enhance Wafer Quality Through Etching Studies","authors":"Madhesh Raji,&nbsp;Sreeja Balakrishnapillai Suseela,&nbsp;Srinivasan Manikkam,&nbsp;Gowthami Anbazhagan,&nbsp;Kentaro Kutsukake,&nbsp;Keerthivasan Thamotharan,&nbsp;Ramadoss Rajavel,&nbsp;Noritaka Usami,&nbsp;Ramasamy Perumalsamy","doi":"10.1002/crat.202300279","DOIUrl":"10.1002/crat.202300279","url":null,"abstract":"<p>This paper provides a method for improving the photovoltaic conversion efficiency and optical attributes of silicon solar cells manufactured from as-cut boron doped p-type multi-crystalline silicon wafers using acid-based chemical texturization via machine learning. A decreased reflectance, which can be attained by the right chemical etching conditions, is one of the key elements for raising solar cell efficiency. In this work, the mc-Silicon wafer surface reflectance is obtained under (&lt;2%) after optimization of wet chemical etching. The HF + HNO<sub>3</sub> + CH<sub>3</sub>COOH chemical etchant is used in the ratio 1:3:2 at different conditions of the etching duration of 1 min, 2 min, 3 min, and 4 min, respectively. The as-cut boron doped p-type mc-silicon wafers are analysed with ultraviolet–visible spectroscopy, optical microscopy, Fourier transforms infrared spectroscopy, thickness profilometer, and scanning electron microscopy before and after etching. The chemical etching solution produces good results in 3 min etched wafer, with a reflectivity value of &lt;2%.The reflectivity and optical images are inputs to the convolutional neural network model and the linear regression model to obtain the etching rate for better reflectivity. The classification model provides 99.6% accuracy and the regression model results in the minimum mean squared error (MSE) of 0.062.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140002351","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
Phase Evolution, Dielectric, and Electric Behavior of Sm-Doped BCTO Ceramic Fabricated by Semi-Wet Method 半湿法制备的掺 Sm BCTO 陶瓷的相变、介电和电学行为
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-02-29 DOI: 10.1002/crat.202300270
Dinesh Prajapati, Vishnu Shankar Rai, Atendra Kumar, N. B. Singh, Harish Verma, Shail Upadhyay, K. D Mandal
{"title":"Phase Evolution, Dielectric, and Electric Behavior of Sm-Doped BCTO Ceramic Fabricated by Semi-Wet Method","authors":"Dinesh Prajapati,&nbsp;Vishnu Shankar Rai,&nbsp;Atendra Kumar,&nbsp;N. B. Singh,&nbsp;Harish Verma,&nbsp;Shail Upadhyay,&nbsp;K. D Mandal","doi":"10.1002/crat.202300270","DOIUrl":"10.1002/crat.202300270","url":null,"abstract":"<p>Bi<sub>(2/3)-x</sub>Sm<sub>x</sub>Cu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> (BSCTO x = 0.05, 0.10, and 0.20) ceramics are synthesized using semi-wet technique and an extensive investigation into their structural, morphological, and elemental properties, alongside dielectric and impedance behaviors, is meticulously carried out. X-ray powder diffraction analysis unequivocally confirmed the formation of a monophasic BCTO cubic phase without any discernible secondary phases. and the crystallite size of the BSCTO ceramic, obtained by X-ray diffraction  using Debye Scherrer formula, range from 62 to 81 nm. Rietveld analysis reveals that ceramics have a body centered cubic structure with space group Im-3. The Scanning electron microscope image displays the dense microstructure of the ceramics, while EDX analysis unveils the elemental composition of resulting products. Doping with Sm3+ induced a notable reduction in grain size, as observed through Scanning electron microscope and Atomic Force Microscope analyses, indicating Sm3+ hindered grain growth during sintering, potentially resulting in reduced dielectric constant (ε′). Dielectric constant and dielectric loss of the composition (x = 0.2) are found to be <span></span><math>\u0000 <semantics>\u0000 <mo>≈</mo>\u0000 <annotation>$ approx $</annotation>\u0000 </semantics></math>152 and 0.04, respectively at room temperature (1 kHz). Impedance characteristics revealed a substantial increase in grain boundary resistance, leading to improved dielectric loss. The AC conductivity of BSCTO ceramics exhibited a frequency-dependent increase satisfying to Johncher's power law.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140002282","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
First-Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl2SnX3 (X = S, Se, Te) 通过第一性原理计算研究 Tl2SnX3(X = S、Se、Te)的基态、机械稳定性、电子结构和光学特性
IF 1.5 4区 材料科学
Crystal Research and Technology Pub Date : 2024-02-26 DOI: 10.1002/crat.202300340
Hanen Alhussain, Hela Ferjani, Youssef Ben Smida
{"title":"First-Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl2SnX3 (X = S, Se, Te)","authors":"Hanen Alhussain,&nbsp;Hela Ferjani,&nbsp;Youssef Ben Smida","doi":"10.1002/crat.202300340","DOIUrl":"10.1002/crat.202300340","url":null,"abstract":"<p>In this work, the Density Functional Theory (DFT) analysis of the Tl<sub>2</sub>SnX<sub>3</sub> series (X = S, Se, Te) is performed, and the ground states are confirmed by the calculation of the elastic constant Cij. Based on the DFT calculation, the Tl<sub>2</sub>SnX<sub>3</sub> structures are direct-gap semiconductors with bandgaps of 1.434, 1.181, and 0.907 eV, respectively. Chalcogen substitution significantly impacts their electronic structures, notably increasing the Density of States (DOS) width in the valence band from sulfur to tellurium, and shifting the dielectric function's real part, ε<sub>1</sub>(ω), toward lower energies. This change means that the optical activity and response to electric fields are better, with Tl2SnTe3 showing the best polarization response and light-matter interaction abilities. Optical tests show that Tl<sub>2</sub>SnTe<sub>3</sub> has very high optical absorption, peaking at ≈17 × 10<sup>4</sup> cm<sup>−1</sup> along [010], and reflectivity levels above 90%, marking its suitability for high-reflectivity applications. Moreover, loss energy function analysis also shows that Tl<sub>2</sub>SnTe<sub>3</sub> has a strong electron loss resonance at lower energies, which means it has strong interactions with electrons.</p>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"59 4","pages":""},"PeriodicalIF":1.5,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139978774","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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