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Progressing in III-V Semiconductor Quantum Dot Lasers Grown Directly on Silicon: A Review 直接在硅上生长的 III-V 半导体量子点激光器的研究进展:综述
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-24 DOI: 10.1007/s12633-024-03098-2
Rehab Joko Hussin, Ivan B. Karomi

Enormous advantages can be brought by using silicon as a substrate for III-V photonic integrated circuit quantum dot (QD) lasers, such as a low cost, high bandwidth transmission data, on-chip light sources, etc. However, several difficulties arise when III-V QD lasers are grown directly on Si-substrate, mainly due to high lattice mismatching between the III-V components and the silicon wafer. In fact, a highly thermal expansion coefficient difference, threading dislocation densities (TDDs), and antiphase boundaries (APBs) are the crucial obstacles for developing a high-performance semiconductor laser on Si. In this regard, many approaches and strategies have been devoted to tolerantly grow III-V on Si. In this review, the history of QD laser diodes directly grown on Si-substrate is demonstrated. The benefits and the problems of III-V semiconductor materials epitaxially grown on Si are discussed. The recent progress in QD lasers grown in silicon is reviewed, focusing on InAs-QD lasers in terms of threshold current density, output optical power, emission wavelengths, and operation temperatures. The future of QD lasers monolithically grown on Si-substrate and their application are also discussed in this review.

使用硅作为 III-V 族光子集成电路量子点(QD)激光器的衬底可带来巨大优势,如低成本、高带宽传输数据、片上光源等。然而,在硅衬底上直接生长 III-V 族量子点激光器时会遇到一些困难,主要是由于 III-V 族元件与硅晶片之间的高度晶格不匹配。事实上,高热膨胀系数差、穿线位错密度(TDD)和反相界(APB)是在硅上开发高性能半导体激光器的关键障碍。在这方面,已有许多方法和策略致力于在硅上容限生长 III-V 族化合物。本综述介绍了在硅基底上直接生长 QD 激光二极管的历史。讨论了在硅上外延生长 III-V 半导体材料的优势和问题。回顾了在硅上生长的 QD 激光器的最新进展,重点介绍了 InAs-QD 激光器在阈值电流密度、输出光功率、发射波长和工作温度方面的情况。本综述还讨论了在硅基底上单片生长的 QD 激光器的未来及其应用。
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引用次数: 0
Preparation of 3D Composite Nanomaterials Based on Opal Matrices by Reduction of Palladium and Platinum Compounds 通过还原钯和铂化合物制备基于蛋白石基质的三维复合纳米材料
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-24 DOI: 10.1007/s12633-024-03039-z
Dmitry V. Kamashev, Yevgeny A. Golubev, Igor V. Antonets, Shiyong Sun

We have prepared composite nanomaterials based on opal matrices with silica particles with a diameter of 300 nm and compounds of metals of group 10 of the periodic table (Pt and Pd). The first time dichlorodiamminepalladium and its water-ammonia solutions as a source of palladium for filling opal matrices are used. In addition, experiments were carried out on the introduction of platinum and palladium into a silica matrix with nano-sized pores using amino groups. Conditions have been found for obtaining materials with various forms of metal incorporation, both in the form of isolated particles in the voids of the opal matrix, and in the form of a continuous coating of the surface of a silica particle. A study of the electromagnetic properties of these samples showed a significant change in impedance and dielectric constant compared to the original opal matrix. The resulting composite nanomaterials, such as metal-filled inverse opal, can find wide application in various fields of optics, electronics, and catalysis.

我们在蛋白石基质中加入了直径为 300 纳米的二氧化硅颗粒和元素周期表第 10 族金属化合物(铂和钯),在此基础上制备了复合纳米材料。首次使用二氯二氨钯及其水氨溶液作为填充蛋白石基质的钯源。此外,还进行了利用氨基将铂和钯引入具有纳米级孔隙的二氧化硅基质的实验。已经找到了获得各种形式金属加入材料的条件,既可以蛋白石基质空隙中孤立颗粒的形式,也可以二氧化硅颗粒表面连续涂层的形式。对这些样品电磁特性的研究表明,与原始蛋白石基体相比,阻抗和介电常数发生了显著变化。由此产生的复合纳米材料,如金属填充反蛋白石,可广泛应用于光学、电子学和催化等各个领域。
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引用次数: 0
Experimental Investigation of the Radiation Shielding Performance of a Newly Developed Silicon-Epoxy Resin Doped with WO3 Micro/Nanoparticles 掺杂 WO3 微/纳米粒子的新开发硅-环氧树脂辐射屏蔽性能的实验研究
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-24 DOI: 10.1007/s12633-024-03088-4
Mohamed Elsafi, Ali M. Hedaya, Esraa H. Abdel-Gawad, M. Rashad, M. I. Sayyed, Ibrahim H. Saleh

In this work, tungsten oxide (WO3) particles (in micro and nanoscales) have been mixed with silicon epoxy resin to create a novel composite to enhance the radiation attenuation properties of an epoxy resin shield. Six epoxy resin samples were created using various WO3 micro/nanoparticles concentrations. Several radioactive sources with varying energies were employed along with a high-purity germanium detector to evaluate the prepared samples' shielding capabilities. The linear attenuation coefficients (LACs) were measured experimentally using the narrow beam method. Based on the experimentally obtained values of LACs, other radiation shielding parameters, including half value length (HVL), tenth value layer (TVL), radiation shielding efficiency (RSE), and mean free path (MFP), were computed. The EW-20m30n sample (50% epoxy + 20% micro WO3 + 30% nano WO3) had the lowest MFP, HVL, and TVL at any given energy. Thus, in terms of material thickness, the EW-20m30n sample offers the best shielding characteristics. Furthermore, because of its superior density, the almost even mixture of nanoparticles and microparticles in the EW-20m30n sample produces a RSE of ≅ 100% in the low energy zone. Conversely, it was found that the samples' ability to protect decreased as the energy increased. Calculating HVL, TVL, and MFP revealed a high energy dependence that grew as the incident photon energy rose. On the other hand, for 50% micro WO3 and 50% epoxy, the EW-50m sample had the least ideal shielding characteristics. Categorically, our study has demonstrated that adding WO3 micro/nanoparticles to epoxy resin polymer has improved the polymer's radiation shielding properties.

在这项研究中,氧化钨(WO3)微粒(微米级和纳米级)与硅环氧树脂混合,制成一种新型复合材料,以增强环氧树脂屏蔽的辐射衰减特性。使用不同浓度的 WO3 微粒/纳米粒子制作了六种环氧树脂样品。使用了几种不同能量的放射源和一个高纯锗探测器来评估所制备样品的屏蔽能力。使用窄光束法对线性衰减系数(LAC)进行了实验测量。根据实验获得的线性衰减系数值,计算了其他辐射屏蔽参数,包括半值长度(HVL)、十值层(TVL)、辐射屏蔽效率(RSE)和平均自由路径(MFP)。在任何给定能量下,EW-20m30n 样品(50% 环氧树脂 + 20% 微 WO3 + 30% 纳米 WO3)的 MFP、HVL 和 TVL 最低。因此,就材料厚度而言,EW-20m30n 样品具有最佳的屏蔽特性。此外,由于 EW-20m30n 样品的密度较高,纳米粒子和微粒子几乎均匀混合,因此在低能量区的 RSE 为 ≅100%。相反,我们发现样品的保护能力随着能量的增加而降低。计算 HVL、TVL 和 MFP 发现,随着入射光子能量的增加,对能量的依赖性也增加了。另一方面,对于 50% 微 WO3 和 50% 环氧树脂,EW-50m 样品的屏蔽特性最不理想。总之,我们的研究表明,在环氧树脂聚合物中添加 WO3 微型/纳米粒子可改善聚合物的辐射屏蔽特性。
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引用次数: 0
Synthesis and Post-synthesis Modification of Zeolite Y for Improved Methanol Adsorption and Coke Formation Resistance 合成和合成后改性沸石 Y 以改善甲醇吸附性和抗焦炭形成性
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-24 DOI: 10.1007/s12633-024-03089-3
Boumediéne Bensafi, Nadjat Chouat, Abdelkarim Maziz, Fatiha Djafri

Zeolite Faujasite Y was synthesized, ion-exchanged with NH4+, and calcined to provide the protonated H-Y form. Subsequent post-synthesis alterations included dealumination with oxalic acid for varied durations (1 and 2 h), resulting in samples labeled as H-Y/1h and H-Y/2h. Characterization techniques demonstrated the persistence of the zeolite Y structure despite minor crystallinity loss, particularly in H-Y/2h. Textural improvements were seen following protonation and dealumination. NH3-TPD analysis revealed that acid treatment resulted in considerable aluminum removal from the zeolite structure, increasing the concentration of strong acid sites in the treated samples. Methanol adsorption kinetics at 25 °C exhibited pseudo-second-order behavior due to its small kinetic diameter and low polarity, which facilitated diffusivity in micro- and hierarchical pores. At 35 °C, Na-Y, H-Y, and H-Y/1h samples exhibited second-order kinetics, indicating favorable methanol adsorption dynamics within zeolite pores. DTG study of methanol adsorption showed that hierarchical porosity creation efficiently suppressed coke formation, hence conserving catalytic activity, as seen in H-Y/2h at high temperatures. These findings highlight the crucial significance of post-synthesis treatments in increasing methanol adsorption and imparting coke resistance to zeolite-Y catalysts.

合成沸石 Faujasite Y,用 NH4+ 进行离子交换,然后煅烧,得到质子化的 H-Y 形式。随后的合成后改变包括用草酸进行不同持续时间(1 和 2 小时)的煅烧,得到的样品标记为 H-Y/1h 和 H-Y/2h。表征技术表明,尽管结晶度略有下降,但沸石 Y 结构依然存在,尤其是在 H-Y/2h 中。质子化和脱胶后,质地有所改善。NH3-TPD 分析表明,酸处理使沸石结构中的铝大量脱落,增加了处理样品中强酸位点的浓度。由于甲醇的动力学直径小、极性低,有利于其在微孔和分层孔中的扩散,因此在 25 ℃ 时,甲醇的吸附动力学表现为假二阶行为。在 35 ℃ 时,Na-Y、H-Y 和 H-Y/1h 样品表现出二阶动力学,表明沸石孔隙内的甲醇吸附动力学良好。对甲醇吸附的 DTG 研究表明,分层孔隙率的产生有效地抑制了焦炭的形成,从而保持了催化活性,这一点在高温下的 H-Y/2h 中可以看到。这些发现凸显了合成后处理在提高沸石-Y 催化剂的甲醇吸附性和抗焦性方面的重要作用。
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引用次数: 0
Investigation of the Thermodynamic Characteristics of Low-Temperature Hydrogenation of silicon Tetrachloride 四氯化硅低温氢化的热力学特性研究
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-23 DOI: 10.1007/s12633-024-03085-7
Zhe Ding, Li Guo, Chao Hua, Jinyi Chen, Ping Lu

The thermodynamic data for the low-temperature hydrogenation of silicon tetrachloride (STC) were calculated using density functional theory with W1 theory. Based on these calculations, the equilibrium concentration distribution was determined for different temperatures (373.15–1173.15 K), pressures (1–40 atm), and composition ratios of H2/STC (0.2–4) using the principle of chemical equilibrium. It was observed that the conversion rate and selectivity rate decreased with increasing temperature, while they increased with increasing pressure and composition ratio of H2/STC. The selectivity rate could only be significantly altered under extreme conditions. When the temperature and pressure were fixed, the yield reached its theoretical maximum when the composition ratio of H2/STC was between 0.5 and 1. Furthermore, sensitivity analysis results revealed that pressure and composition were the primary parameters influencing conversion, with temperature having only about one-tenth of their impact on the conversion rate. Ultimately, the experimental results were in good agreement with the calculated results, confirming the acceptability of the thermodynamic analysis.

利用密度泛函理论 W1 理论计算了四氯化硅(STC)低温氢化的热力学数据。根据这些计算结果,利用化学平衡原理确定了不同温度(373.15-1173.15 K)、压力(1-40 atm)和 H2/STC 成分比(0.2-4)下的平衡浓度分布。结果表明,转化率和选择性率随着温度的升高而降低,而随着压力和 H2/STC 成分比的升高而升高。只有在极端条件下,选择性率才会发生显著变化。此外,敏感性分析结果表明,压力和成分是影响转化率的主要参数,而温度对转化率的影响仅为它们的十分之一。最终,实验结果与计算结果十分吻合,证实了热力学分析的可接受性。
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引用次数: 0
Effect of Different Ambient Atmospheres on the Damage Caused to Silicon by 1064-nm Laser Pulses 不同环境气氛对 1064 纳米激光脉冲对硅造成的损伤的影响
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-23 DOI: 10.1007/s12633-024-03093-7
Ming Guo, Yong-xiang Zhang, Wen-ying Zhang, Nan Li, Ji-xing Cai

A nanosecond-pulsed laser with a wavelength of 1064 nm was used to irradiate silicon, and the concentration of water mist and smoke was characterized through light transmission. The drift and scattering effects of the laser propagation atmosphere (water mist and smog environment) on the laser and the influence of different ambient atmospheres on the effect of the laser irradiation on silicon were studied. Research has shown that when a laser passes through a water mist environment, as the laser transmission ratio increases, the diameter of the exit spot increases, and the diameter of the damage induced to single-crystal silicon increases approximately linearly. The erosion damage is enhanced, and a mixture of heat and stress damage occurs. Smoke is a simulated haze environment, and the attenuation effect of the aerosol content on the laser in a smoke environment depends on the particle size and concentration. When the laser transmission ratio is the same, the diameter of the particles is small, and the corresponding particulate matter concentration is large. The smaller the particle size, the larger the particle concentration corresponding to a different laser transmission ratio. When the laser energy of the target is the same, the shape and size of the export laser change as the laser passes through fog; furthermore, the damage shape is no longer circular, but it is rather stretched and deformed along a specific direction. This study can provide a reference for laser processing, far-field laser applications, and atmospheric optics.

使用波长为 1064 nm 的纳秒脉冲激光照射硅,并通过光透射表征水雾和烟雾的浓度。研究了激光传播环境(水雾和烟雾环境)对激光的漂移和散射效应,以及不同环境气氛对激光照射硅效果的影响。研究表明,当激光通过水雾环境时,随着激光透射比的增大,出口光斑直径增大,单晶硅受到的损伤直径近似线性增大。侵蚀损伤增强,热损伤和应力损伤混合出现。烟雾是一种模拟雾霾环境,在烟雾环境中,气溶胶含量对激光的衰减效果取决于颗粒大小和浓度。当激光透射比相同时,颗粒直径小,相应的颗粒物浓度就大。粒径越小,对应于不同激光传输比的颗粒浓度就越大。当目标的激光能量相同时,激光穿过雾气时,出口激光的形状和大小会发生变化;此外,损伤形状不再是圆形,而是沿特定方向拉伸变形。这项研究可为激光加工、远场激光应用和大气光学提供参考。
{"title":"Effect of Different Ambient Atmospheres on the Damage Caused to Silicon by 1064-nm Laser Pulses","authors":"Ming Guo,&nbsp;Yong-xiang Zhang,&nbsp;Wen-ying Zhang,&nbsp;Nan Li,&nbsp;Ji-xing Cai","doi":"10.1007/s12633-024-03093-7","DOIUrl":"10.1007/s12633-024-03093-7","url":null,"abstract":"<div><p>A nanosecond-pulsed laser with a wavelength of 1064 nm was used to irradiate silicon, and the concentration of water mist and smoke was characterized through light transmission. The drift and scattering effects of the laser propagation atmosphere (water mist and smog environment) on the laser and the influence of different ambient atmospheres on the effect of the laser irradiation on silicon were studied. Research has shown that when a laser passes through a water mist environment, as the laser transmission ratio increases, the diameter of the exit spot increases, and the diameter of the damage induced to single-crystal silicon increases approximately linearly. The erosion damage is enhanced, and a mixture of heat and stress damage occurs. Smoke is a simulated haze environment, and the attenuation effect of the aerosol content on the laser in a smoke environment depends on the particle size and concentration. When the laser transmission ratio is the same, the diameter of the particles is small, and the corresponding particulate matter concentration is large. The smaller the particle size, the larger the particle concentration corresponding to a different laser transmission ratio. When the laser energy of the target is the same, the shape and size of the export laser change as the laser passes through fog; furthermore, the damage shape is no longer circular, but it is rather stretched and deformed along a specific direction. This study can provide a reference for laser processing, far-field laser applications, and atmospheric optics.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 13-14","pages":"5431 - 5438"},"PeriodicalIF":2.8,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141781562","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Broad and Narrow Photon Transmission and Energy Absorption Parameters of SiO2-Al2O3-Na2O-NaF-YF3 Silicate Glasses SiO2-Al2O3-Na2O-NaF-YF3 硅酸盐玻璃的宽窄光子传输和能量吸收参数
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-22 DOI: 10.1007/s12633-024-03091-9
Jamila S. Alzahrani, Z. A. Alrowaili, I. O. Olarinoye, Chahkrit Sriwunkum, M. S. Al-Buriahi

This study highlights the influence of replacing Na2O with NaF on the photon interaction parameters of 40SiO2-20Al2O3-(10 + x)Na2O-(20-x)NaF-10YF3 (for x = 0, 2, 5, 7, 10). The mass attenuation coefficients (MACs) and mass energy absorption coefficients (MEACs) of the glass ceramics were computed for gamma-rays in the 15 keV-15MeV energy range using the NIST-XCOM database. The MAC and MAEC vary within the ranges of 0.0224–10.1508 cm2/g and 0.0156–6.4896 cm2/g for Si-ANNYF1, 0.0223–9.8821 cm2/g and 0.0164–6.3694 cm2/g for Si-ANNYF2, 0.0222–9.6097 cm2/g and 0.0163–6.2508 cm2/g for Si-ANNYF3, 0.0221–9.3724 cm2/g and 0.0163–5.5476 cm2/g for Si-ANNYF4, and 0.0220–9.1310 cm2/g and 0.0162–5.4131 cm2/g for Si-ANNYF5. The analysis of other estimated parameters showed that increasing the relative weight proportion of NaF2 relative to Na2O influenced the ability of the glass ceramics to interact and absorb energy from incident gamma photons. Adding more NaF made the glass ceramics better at confining photons in both the narrow and broad beams scenarios. The Si-ANNYFx glass ceramics are recommended for gamma shielding applications in nuclear industries.

本研究强调了用 NaF 替代 Na2O 对 40SiO2-20Al2O3-(10 + x)Na2O-(20-x)NaF-10YF3 (x = 0、2、5、7、10)的光子相互作用参数的影响。利用 NIST-XCOM 数据库计算了玻璃陶瓷的质量衰减系数(MAC)和质量能量吸收系数(MEAC),适用于 15 keV-15MeV 能量范围内的伽马射线。Si-ANNYF1 的 MAC 和 MAEC 分别为 0.0224-10.1508 cm2/g 和 0.0156-6.4896 cm2/g,Si-ANNYF2 为 0.0223-9.8821 cm2/g 和 0.0164-6.3694 cm2/g,Si-ANNYF3 为 0.0222-9.6097 cm2/g 和 0.0164-6.3694 cm2/g。6097 cm2/g 和 0.0163-6.2508 cm2/g,Si-ANNYF4 为 0.0221-9.3724 cm2/g 和 0.0163-5.5476 cm2/g,Si-ANNYF5 为 0.0220-9.1310 cm2/g 和 0.0162-5.4131 cm2/g。对其他估计参数的分析表明,增加 NaF2 相对于 Na2O 的重量比例会影响玻璃陶瓷与入射伽马光子相互作用并吸收能量的能力。添加更多的 NaF 使玻璃陶瓷在窄光束和宽光束情况下都能更好地限制光子。建议将 Si-ANNYFx 玻璃陶瓷用于核工业中的伽马屏蔽应用。
{"title":"Broad and Narrow Photon Transmission and Energy Absorption Parameters of SiO2-Al2O3-Na2O-NaF-YF3 Silicate Glasses","authors":"Jamila S. Alzahrani,&nbsp;Z. A. Alrowaili,&nbsp;I. O. Olarinoye,&nbsp;Chahkrit Sriwunkum,&nbsp;M. S. Al-Buriahi","doi":"10.1007/s12633-024-03091-9","DOIUrl":"10.1007/s12633-024-03091-9","url":null,"abstract":"<div><p>This study highlights the influence of replacing Na<sub>2</sub>O with NaF on the photon interaction parameters of 40SiO<sub>2</sub>-20Al<sub>2</sub>O<sub>3</sub>-(10 + x)Na<sub>2</sub>O-(20-x)NaF-10YF<sub>3</sub> (for x = 0, 2, 5, 7, 10). The mass attenuation coefficients (MACs) and mass energy absorption coefficients (MEACs) of the glass ceramics were computed for gamma-rays in the 15 keV-15MeV energy range using the NIST-XCOM database. The MAC and MAEC vary within the ranges of 0.0224–10.1508 cm<sup>2</sup>/g and 0.0156–6.4896 cm<sup>2</sup>/g for Si-ANNYF1, 0.0223–9.8821 cm<sup>2</sup>/g and 0.0164–6.3694 cm<sup>2</sup>/g for Si-ANNYF2, 0.0222–9.6097 cm<sup>2</sup>/g and 0.0163–6.2508 cm<sup>2</sup>/g for Si-ANNYF3, 0.0221–9.3724 cm<sup>2</sup>/g and 0.0163–5.5476 cm<sup>2</sup>/g for Si-ANNYF4, and 0.0220–9.1310 cm<sup>2</sup>/g and 0.0162–5.4131 cm<sup>2</sup>/g for Si-ANNYF5. The analysis of other estimated parameters showed that increasing the relative weight proportion of NaF<sub>2</sub> relative to Na<sub>2</sub>O influenced the ability of the glass ceramics to interact and absorb energy from incident gamma photons. Adding more NaF made the glass ceramics better at confining photons in both the narrow and broad beams scenarios. The Si-ANNYF<i>x</i> glass ceramics are recommended for gamma shielding applications in nuclear industries.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 13-14","pages":"5405 - 5416"},"PeriodicalIF":2.8,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141743769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Adsorption of Favipiravir as Drug of Coronavirus Disease on Cu-Si52, Cu-C52, Cu-Al26N26, Cu-SiNT (6, 0), Cu-CNT (6, 0) and Cu-AlNT (6, 0) Cu-Si52、Cu-C52、Cu-Al26N26、Cu-SiNT (6,0)、Cu-CNT (6,0) 和 Cu-AlNT (6,0) 上对冠状病毒药物法维吡韦的吸附情况
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-19 DOI: 10.1007/s12633-024-03087-5
Farag M. A. Altalbawy, Roopashree R, Manmeet Singh, K. Phaninder Vinay, Raghda Ali Bakr, Muyassar Norberdiyeva, Hajir Al-Zirjawi, Hamza Fadhel Hamzah, Sarah Salah Jalal, Wael Dheaa Kadhim, Merwa Alhadrawi

This work wants to investigate the potential of Cu-Si52, Cu-C52, Cu-Al26N26, Cu-doped nanotubes (6, 0) to adsorb and deliver the Favipiravir as COVID-19 drug by DSD-PBEPBE-D3/aug-cc-pVDZ method. This work aims to propose the suitable materials for drug delivery of Favipiravir as COVID-19 drug. Results indicated that the Cu adoption can be increased the stability of Si52, C52, Al26N26, SiNT (6, 0), CNT (6, 0) and AlNNT (6, 0), significantly. The ΔGadsorption of complexes of Favipiravir with Cu-Si52, Cu-C52, Cu-Al26N26, Cu-doped nanotubes (6, 0) are -3.14, -3.25, -3.40, -3.89, -4.03 and -4.13 eV, respectively. The recovery time (τ) values of complexes of Favipiravir with Cu-Si52, Cu-C52, Cu-Al26N26, Cu-doped nanotubes (6, 0) in gas phase are 50.0, 51.8, 55.0, 56.3, 58.3 and 63.0 s. The Cu-AlNNT (6, 0) and Cu-Al26N26 have higher recovery time (τ) than Cu-Si52, Cu-C52, Cu-doped nanotubes (6, 0). Results shown that the Cu-Si52, Cu-C52, Cu-Al26N26, Cu-doped nanotubes (6, 0) have higher capacitates and abilities to deliver and transfer of the Favipiravir than other nanostructures in previous works. Finally, the Cu-AlNNT (6, 0) and Cu-CNT (6, 0) are proposed as acceptable structures to deliver and transfer of Favipiravir as drug of Coronavirus disease.

本研究旨在研究 Cu-Si52、Cu-C52、Cu-Al26N26、掺铜纳米管(6,0)吸附和递送 COVID-19 药物法维比拉韦的潜力,采用的方法是 DSD-PBEPBE-D3/aug-cc-pVDZ。这项研究旨在提出合适的材料,用于COVID-19药物法维吡韦的给药。结果表明,采用 Cu 可以显著提高 Si52、C52、Al26N26、SiNT (6,0)、CNT (6, 0) 和 AlNNT (6, 0) 的稳定性。Favipiravir 与 Cu-Si52、Cu-C52、Cu-Al26N26、掺铜纳米管 (6, 0) 复合物的 ΔGadsorption 分别为 -3.14、-3.25、-3.40、-3.89、-4.03 和 -4.13eV。Cu-AlNNT(6,0)和 Cu-Al26N26 的恢复时间(τ)高于 Cu-Si52、Cu-C52 和 Cu 掺杂纳米管(6,0)。结果表明,Cu-Si52、Cu-C52、Cu-Al26N26、Cu-掺杂纳米管(6,0)比以前的其他纳米结构具有更高的电容和能力来输送和转移法维拉韦。最后,Cu-AlNNT (6, 0) 和 Cu-CNT (6, 0) 被认为是可接受的递送和传输法维拉韦(Favipiravir)作为冠状病毒疾病药物的结构。
{"title":"Adsorption of Favipiravir as Drug of Coronavirus Disease on Cu-Si52, Cu-C52, Cu-Al26N26, Cu-SiNT (6, 0), Cu-CNT (6, 0) and Cu-AlNT (6, 0)","authors":"Farag M. A. Altalbawy,&nbsp;Roopashree R,&nbsp;Manmeet Singh,&nbsp;K. Phaninder Vinay,&nbsp;Raghda Ali Bakr,&nbsp;Muyassar Norberdiyeva,&nbsp;Hajir Al-Zirjawi,&nbsp;Hamza Fadhel Hamzah,&nbsp;Sarah Salah Jalal,&nbsp;Wael Dheaa Kadhim,&nbsp;Merwa Alhadrawi","doi":"10.1007/s12633-024-03087-5","DOIUrl":"10.1007/s12633-024-03087-5","url":null,"abstract":"<div><p>This work wants to investigate the potential of Cu-Si<sub>52</sub>, Cu-C<sub>52</sub>, Cu-Al<sub>26</sub>N<sub>26</sub>, Cu-doped nanotubes (6, 0) to adsorb and deliver the Favipiravir as COVID-19 drug by DSD-PBEPBE-D3/aug-cc-pVDZ method. This work aims to propose the suitable materials for drug delivery of Favipiravir as COVID-19 drug. Results indicated that the Cu adoption can be increased the stability of Si<sub>52</sub>, C<sub>52</sub>, Al<sub>26</sub>N<sub>26</sub>, SiNT (6, 0), CNT (6, 0) and AlNNT (6, 0), significantly. The ΔG<sub>adsorption</sub> of complexes of Favipiravir with Cu-Si<sub>52</sub>, Cu-C<sub>52</sub>, Cu-Al<sub>26</sub>N<sub>26</sub>, Cu-doped nanotubes (6, 0) are -3.14, -3.25, -3.40, -3.89, -4.03 and -4.13 eV, respectively. The recovery time (τ) values of complexes of Favipiravir with Cu-Si<sub>52</sub>, Cu-C<sub>52</sub>, Cu-Al<sub>26</sub>N<sub>26</sub>, Cu-doped nanotubes (6, 0) in gas phase are 50.0, 51.8, 55.0, 56.3, 58.3 and 63.0 s. The Cu-AlNNT (6, 0) and Cu-Al<sub>26</sub>N<sub>26</sub> have higher recovery time (τ) than Cu-Si<sub>52</sub>, Cu-C<sub>52</sub>, Cu-doped nanotubes (6, 0). Results shown that the Cu-Si<sub>52</sub>, Cu-C<sub>52</sub>, Cu-Al<sub>26</sub>N<sub>26</sub>, Cu-doped nanotubes (6, 0) have higher capacitates and abilities to deliver and transfer of the Favipiravir than other nanostructures in previous works. Finally, the Cu-AlNNT (6, 0) and Cu-CNT (6, 0) are proposed as acceptable structures to deliver and transfer of Favipiravir as drug of Coronavirus disease.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 13-14","pages":"5395 - 5404"},"PeriodicalIF":2.8,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141743770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Si48, SiNT(7, 0), B24N24 and BNNT(7, 0) as Acceptable Anode Materials in Mg-ion Batteries Si48、SiNT(7,0)、B24N24 和 BNNT(7,0)作为镁离子电池中可接受的阳极材料
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-17 DOI: 10.1007/s12633-024-03086-6
Tariq J. Al-Musawi, Farag M. A. Altalbawy, Iman Samir Alalaq, Raquel Virginia Colcha Ortiz, Rohit Sharma, Muyassar Norberdiyeva, Mamata Chahar, Usama S. Altimari, Sadeq K. Thajeel, Merwa Alhadrawi, Yuan Liu

Here, the capacities of S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in Mg-ion and Na-ion batteries are investigated. The Ecohesive of Si48, C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) are -5.86, -5.98, -6.24, -6.35, -6.47, -6.60, -6.88 and -7.01 eV in gas phase. The electrochemical parameters of Si48, C48, C-nanotube, B24N24, BN-nanotube, S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in batteries are calculated. The Vcell and Ctheory of Si48, C48, CNT, B24N24, BNNT, S-C48, S-CNT, S-B24N24 and S-BNNT in Mg-ion batteries are higher than Na-ion batteries. Results demonstrated that the Vcell and Ctheory of C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) in batteries are higher than corresponding values of Si-nanotubes, C-nanocages and Si-nanocages, C-nanotubes, C-nanocages and BN-nanocages and BN-nanotubes. Results indicated that the S-C48, S-B24N24, S-CNT(7, 0) and S-BNNT(7, 0) have acceptable capacities in metal-ion batteries. Finally, the S-Si48, S-BNNT(7, 0) and S-CNT(7, 0) are proposed to utilize in batteries.

本文研究了 S-C48、S-C 纳米管、S-B24N24 和 S-BN 纳米管在镁离子电池和纳离子电池中的容量。在气相中,Si48、C48、S-C48、B24N24、S-B24N24、CNT(7, 0)、S-CNT(7, 0)、BNNT(7, 0)和 S-BNNT(7, 0)的生态位分别为-5.86、-5.98、-6.24、-6.35、-6.47、-6.60、-6.88和-7.01 eV。计算了 Si48、C48、C 纳米管、B24N24、BN 纳米管、S-C48、S-C 纳米管、S-B24N24 和 S-BN 纳米管在电池中的电化学参数。在镁离子电池中,Si48、C48、CNT、B24N24、BNNT、S-C48、S-CNT、S-B24N24 和 S-BNNT 的 Vcell 和 Ctheory 均高于 Na 离子电池。结果表明,C48、S-C48、B24N24、S-B24N24、CNT(7, 0)、S-CNT(7, 0)、BNNT(7, 0)和 S-BNNT(7, 0)在电池中的 Vcell 和 Ctheory 均高于 Si- 纳米管、C-纳米笼和 Si- 纳米笼、C-纳米管、C-纳米笼和 BN 纳米笼和 BN 纳米管的相应值。结果表明,S-C48、S-B24N24、S-CNT(7,0)和 S-BNNT(7,0)在金属离子电池中具有可接受的容量。最后,建议在电池中使用 S-Si48、S-BNNT(7, 0) 和 S-CNT(7, 0)。
{"title":"Si48, SiNT(7, 0), B24N24 and BNNT(7, 0) as Acceptable Anode Materials in Mg-ion Batteries","authors":"Tariq J. Al-Musawi,&nbsp;Farag M. A. Altalbawy,&nbsp;Iman Samir Alalaq,&nbsp;Raquel Virginia Colcha Ortiz,&nbsp;Rohit Sharma,&nbsp;Muyassar Norberdiyeva,&nbsp;Mamata Chahar,&nbsp;Usama S. Altimari,&nbsp;Sadeq K. Thajeel,&nbsp;Merwa Alhadrawi,&nbsp;Yuan Liu","doi":"10.1007/s12633-024-03086-6","DOIUrl":"10.1007/s12633-024-03086-6","url":null,"abstract":"<div><p>Here, the capacities of S-C<sub>48</sub>, S-C-nanotube, S-B<sub>24</sub>N<sub>24</sub> and S-BN-nanotube in Mg-ion and Na-ion batteries are investigated. The E<sub>cohesive</sub> of Si<sub>48</sub>, C<sub>48</sub>, S-C<sub>48</sub>, B<sub>24</sub>N<sub>24</sub>, S-B<sub>24</sub>N<sub>24</sub>, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) are -5.86, -5.98, -6.24, -6.35, -6.47, -6.60, -6.88 and -7.01 eV in gas phase. The electrochemical parameters of Si<sub>48</sub>, C<sub>48</sub>, C-nanotube, B<sub>24</sub>N<sub>24</sub>, BN-nanotube, S-C<sub>48</sub>, S-C-nanotube, S-B<sub>24</sub>N<sub>24</sub> and S-BN-nanotube in batteries are calculated. The V<sub>cell</sub> and C<sub>theory</sub> of Si<sub>48</sub>, C<sub>48</sub>, CNT, B<sub>24</sub>N<sub>24</sub>, BNNT, S-C<sub>48</sub>, S-CNT, S-B<sub>24</sub>N<sub>24</sub> and S-BNNT in Mg-ion batteries are higher than Na-ion batteries. Results demonstrated that the V<sub>cell</sub> and C<sub>theory</sub> of C<sub>48</sub>, S-C<sub>48</sub>, B<sub>24</sub>N<sub>24</sub>, S-B<sub>24</sub>N<sub>24</sub>, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) in batteries are higher than corresponding values of Si-nanotubes, C-nanocages and Si-nanocages, C-nanotubes, C-nanocages and BN-nanocages and BN-nanotubes. Results indicated that the S-C<sub>48</sub>, S-B<sub>24</sub>N<sub>24</sub>, S-CNT(7, 0) and S-BNNT(7, 0) have acceptable capacities in metal-ion batteries. Finally, the S-Si<sub>48</sub>, S-BNNT(7, 0) and S-CNT(7, 0) are proposed to utilize in batteries.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 13-14","pages":"5385 - 5392"},"PeriodicalIF":2.8,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141721931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 of Thermodynamic, Optoelectronic and Thermoelectric Properties of BaSiO3 Crystals Doped With Er3+ and Yb3+ for Energy Renewable Devices Applications 用于可再生能源设备的掺杂 Er3+ 和 Yb3+ 的 BaSiO3 晶体的热力学、光电和热电特性研究
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-16 DOI: 10.1007/s12633-024-03084-8
Madiha Khalid, Sikander Azam, Muhammad Tahir Khan, Qaiser Rafiq, Adil Mehmood, Mohammad Altaf, Wilayat Khan

The optoelectronic properties of doped BaSiO3-based semiconductors play a very significant role in modern optoelectronic devices. We provide key insights into their versatility and potential in developing technologies by analyzing their structural, electrical, elastic, optical and thermoelectric properties using Wien2k software and GGA + U method. The aim of this research is to enhance the usability of complex resources for new and practical applications. We begin our analysis by applying Birch-Murnaghan fitting to study the structural features of BaSiO3 crystals doped with Er3+ and Yb3+. This study explores the structural, electronic, and thermoelectric enhancements of BaSiO₃ semiconductors doped with Er3⁺ and Yb3⁺. Through detailed analysis, we have identified critical modifications in the lattice parameters and crystal structures, confirming an improvement in general stability and functionality. Notably, doping has effectively reduced the energy band gap from 1.12 eV in undoped BaSiO₃ to a metallic state, optimizing the material for optoelectronic applications. The introduction of Er3⁺ significantly increases optical absorption and reduces the optical band gap, while Yb3⁺ extends absorption into the near-infrared spectrum. Both dopants particularly enhance the thermoelectric properties of BaSiO₃, with a marked increase in the power factor. Additionally, these doped materials show substantial absorption of ultraviolet photons and moderate reflection across infrared and visible spectra. The findings from this research position Er3⁺ and Yb3⁺ doped BaSiO₃ as promising materials for advanced thermoelectric and optoelectronic applications, suggesting potential for significant technological advancements in energy-efficient devices.

掺杂 BaSiO3 基半导体的光电特性在现代光电设备中发挥着非常重要的作用。我们利用 Wien2k 软件和 GGA + U 方法分析了它们的结构、电学、弹性、光学和热电特性,从而深入了解了它们在开发技术中的多功能性和潜力。这项研究的目的是提高复杂资源在新的实际应用中的可用性。我们首先应用 Birch-Murnaghan 拟合来研究掺杂 Er3+ 和 Yb3+ 的 BaSiO3 晶体的结构特征。本研究探讨了掺杂 Er3⁺和 Yb3⁺的 BaSiO₃ 半导体的结构、电子和热电增强特性。通过详细分析,我们确定了晶格参数和晶体结构的关键改变,证实了总体稳定性和功能性的改善。值得注意的是,掺杂有效地将能带隙从未掺杂 BaSiO₃ 的 1.12 eV 降低到金属态,优化了材料的光电应用。Er3⁺ 的引入显著增加了光吸收并减小了光带隙,而 Yb3⁺ 则将吸收扩展到了近红外光谱。这两种掺杂剂都特别增强了 BaSiO₃ 的热电特性,功率因数明显提高。此外,这些掺杂材料还显示出对紫外线光子的大量吸收以及对红外线和可见光谱的适度反射。这项研究的结果表明,掺杂 Er3⁺ 和 Yb3⁺ 的 BaSiO₃ 是很有前途的先进热电和光电应用材料,为节能设备的重大技术进步提供了潜力。
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