首页 > 最新文献

Modern Electronic Materials最新文献

英文 中文
Synthesis, structure and electromagnetic properties of FeCoCu/C nanocomposites FeCoCu/C纳米复合材料的合成、结构和电磁性能
Pub Date : 2023-03-31 DOI: 10.3897/j.moem.9.1.104721
D. Muratov, L. Kozhitov, I. Zaporotskova, A. Popkova, V. Tarala, Evgenij Yu. Korovin, Artem V. Zorin
FeCoCu ternary nanoparticles distributed and stabilized in the carbon matrix of FeCoCu/C metal-carbon nanocomposites have been synthesized using controlled IR pyrolysis of precursors consisting of the “polymer / iron acetylacetate / cobalt and copper acetates” type system obtained by joint dissolution of components followed by solvent removal. The effect of the synthesis temperature on the structure, composition and electromagnetic properties of the nanocomposites has been studied. By XRD was shown that the formation of the FeCoCu ternary nanoparticles occurs due to the interaction of Fe3С with the nanoparticles of the CoCu solid solution. An increase in the synthesis temperature leads to an increase in the size of the metal nanoparticles due to their agglomeration and coalescence as a result of matrix reconstruction. Furthermore, ternary alloy nanoparticles having a variable composition may form depending on the synthesis temperature and the content ratio of the metals. Raman spectroscopy has shown that the crystallinity of the carbon matrix of the nanocomposites increases with the synthesis temperature. The frequency responses of the relative permittivity and permeability of the nanocomposites have been studied at 3–13 GHz. It has been shown that a change in the content ratio of the metals noticeably increases both the dielectric and the magnetic losses. The former loss is caused by the formation of a complex nanostructure of the nanocomposite carbon matrix while the latter one originates from an increase in the size of the nanoparticles and a shift of the natural ferromagnetic resonance frequency to the low-frequency region. The reflection loss has been calculated using a standard method from the experimental data on the frequency responses of the relative permittivity and permeability. It has been shown that the frequency range and the absorption of electromagnetic waves (from –20 to –52 dB) can be controlled by varying the content ratio of the metals in the precursor. The nanocomposites obtained as a result of the experiment deliver better results in comparison with FeCo/C nanocomposites synthesized under similar conditions.
采用红外热解法合成了分布在FeCoCu/C金属-碳纳米复合材料碳基体中的FeCoCu三元纳米颗粒,其前驱体由“聚合物/乙酰乙酸铁/醋酸钴铜”型体系组成,该体系由组分联合溶解和溶剂去除组成。研究了合成温度对纳米复合材料的结构、组成和电磁性能的影响。XRD结果表明:Fe3С与CoCu固溶体中的纳米颗粒相互作用,形成了FeCoCu三元纳米颗粒。随着合成温度的升高,金属纳米颗粒的尺寸增大,这是由于基体重构导致的金属纳米颗粒的团聚和聚并。此外,根据合成温度和金属的含量比,可以形成具有可变组成的三元合金纳米颗粒。拉曼光谱结果表明,碳基的结晶度随合成温度的升高而升高。研究了复合材料在3 ~ 13 GHz频段的相对介电常数和磁导率的频率响应。结果表明,金属含量比的变化会显著增加介电损耗和磁损耗。前者的损耗是由于纳米复合碳基体形成复杂的纳米结构造成的,后者的损耗是由于纳米颗粒尺寸的增大和自然铁磁共振频率向低频区偏移造成的。根据相对介电常数和相对渗透率的频率响应实验数据,用标准方法计算了反射损耗。结果表明,通过改变前驱体中金属的含量比,可以控制前驱体的频率范围和电磁波的吸收(-20 ~ -52 dB)。与相似条件下合成的FeCo/C纳米复合材料相比,实验得到的纳米复合材料具有更好的性能。
{"title":"Synthesis, structure and electromagnetic properties of FeCoCu/C nanocomposites","authors":"D. Muratov, L. Kozhitov, I. Zaporotskova, A. Popkova, V. Tarala, Evgenij Yu. Korovin, Artem V. Zorin","doi":"10.3897/j.moem.9.1.104721","DOIUrl":"https://doi.org/10.3897/j.moem.9.1.104721","url":null,"abstract":"FeCoCu ternary nanoparticles distributed and stabilized in the carbon matrix of FeCoCu/C metal-carbon nanocomposites have been synthesized using controlled IR pyrolysis of precursors consisting of the “polymer / iron acetylacetate / cobalt and copper acetates” type system obtained by joint dissolution of components followed by solvent removal. The effect of the synthesis temperature on the structure, composition and electromagnetic properties of the nanocomposites has been studied. By XRD was shown that the formation of the FeCoCu ternary nanoparticles occurs due to the interaction of Fe3С with the nanoparticles of the CoCu solid solution. An increase in the synthesis temperature leads to an increase in the size of the metal nanoparticles due to their agglomeration and coalescence as a result of matrix reconstruction. Furthermore, ternary alloy nanoparticles having a variable composition may form depending on the synthesis temperature and the content ratio of the metals. Raman spectroscopy has shown that the crystallinity of the carbon matrix of the nanocomposites increases with the synthesis temperature. The frequency responses of the relative permittivity and permeability of the nanocomposites have been studied at 3–13 GHz. It has been shown that a change in the content ratio of the metals noticeably increases both the dielectric and the magnetic losses. The former loss is caused by the formation of a complex nanostructure of the nanocomposite carbon matrix while the latter one originates from an increase in the size of the nanoparticles and a shift of the natural ferromagnetic resonance frequency to the low-frequency region. The reflection loss has been calculated using a standard method from the experimental data on the frequency responses of the relative permittivity and permeability. It has been shown that the frequency range and the absorption of electromagnetic waves (from –20 to –52 dB) can be controlled by varying the content ratio of the metals in the precursor. The nanocomposites obtained as a result of the experiment deliver better results in comparison with FeCo/C nanocomposites synthesized under similar conditions.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"128 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88171744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 post-growth anneals in oxygen-containing atmosphere on the microhardness of single crystal calcium molybdate CaMoO4 含氧气氛中长大后退火对钼酸钙单晶CaMoO4显微硬度的影响
Pub Date : 2023-03-31 DOI: 10.3897/j.moem.9.1.104020
E. V. Zabelina, N. Kozlova, O. Buzanov, Elena D. Krupnova
Single crystal calcium molybdate CaMoO4 is a well-known material. However the interest to CaMoO4 has recently grown due to a number of its important applications including as a working material in cryogenic scintillation bolometers. CaMoO4 single crystals acquire blue color during growth due to the presence of color-center type defect centers which are unacceptable for optical applications. Color can be eliminated through annealing in an oxygen containing atmosphere, following which required optical components can be produced from the single crystals by mechanical treatment (cutting, polishing etc.). Therefore assessment of the mechanical properties of these single crystal materials is an important task for the optimal solution of issues occurring in the fabrication of optical components and their further practical application. There are but scarce data on the mechanical properties of CaMoO4, and the available ones have been reported without allowance for anisotropy. There is a significant scatter of data on the Mohs hardness of the single crystals, ranging from 3.3 to 6 in different publications. In this work we present data on calcium molybdate single crystals in the initial state and after high-temperature anneals of different durations in an oxygen containing atmosphere. We show that long-term annealing leads to decolorization of the crystals. Calcium molybdate single crystals prove to be quite brittle: the brittleness index Zp of the crystals in the initial state is the highest and equals 5, while annealing reduces the brittleness index to 4. The Palmqvist toughness factors S have been calculated The limit indentation destruction loads Flim have been determined and annealing in an oxygen containing atmosphere has been shown to increase Flim by 2.5 times for the Z cut and by 10 times for the X cut. The microhardness of the crystals has been shown to exhibit a II type anisotropy: the microhardness of all the specimens was higher for the Z cut than for the X cut. The microhardness anisotropy coefficients KH of the specimens have been evaluated. The bond ionicity degree I has been calculated on the basis of the experimentally measured microhardness.
单晶钼酸钙CaMoO4是一种众所周知的材料。然而,由于CaMoO4的一些重要应用,包括作为低温闪烁测热计的工作材料,对CaMoO4的兴趣最近有所增长。由于存在色中心型缺陷中心,CaMoO4单晶在生长过程中获得蓝色,这在光学应用中是不可接受的。可以通过在含氧气氛中退火来消除颜色,随后可以通过机械处理(切割,抛光等)从单晶中生产所需的光学元件。因此,评估这些单晶材料的力学性能对于优化解决光学元件制造中出现的问题及其进一步的实际应用是一项重要的任务。关于CaMoO4力学性能的数据很少,而且现有的数据都是在没有考虑各向异性的情况下报道的。在不同的出版物中,单晶的莫氏硬度数据有明显的分散,从3.3到6不等。在这项工作中,我们介绍了钼酸钙单晶在初始状态和在含氧气氛中经过不同持续时间的高温退火后的数据。我们表明,长期退火导致晶体脱色。钼酸钙单晶具有较强的脆性,初始状态下晶体的脆性指数Zp最高,为5,退火后晶体的脆性指数降至4。测定了薄膜的极限压痕破坏载荷,结果表明,在含氧气氛中退火可使Z形切割的薄膜增加2.5倍,X形切割的薄膜增加10倍。晶体的显微硬度表现出II型各向异性:所有样品的显微硬度在Z切割比X切割高。测定了试样的显微硬度各向异性系数KH。根据实验测得的显微硬度计算了键离子度I。
{"title":"Effect of post-growth anneals in oxygen-containing atmosphere on the microhardness of single crystal calcium molybdate CaMoO4","authors":"E. V. Zabelina, N. Kozlova, O. Buzanov, Elena D. Krupnova","doi":"10.3897/j.moem.9.1.104020","DOIUrl":"https://doi.org/10.3897/j.moem.9.1.104020","url":null,"abstract":"Single crystal calcium molybdate CaMoO4 is a well-known material. However the interest to CaMoO4 has recently grown due to a number of its important applications including as a working material in cryogenic scintillation bolometers. CaMoO4 single crystals acquire blue color during growth due to the presence of color-center type defect centers which are unacceptable for optical applications. Color can be eliminated through annealing in an oxygen containing atmosphere, following which required optical components can be produced from the single crystals by mechanical treatment (cutting, polishing etc.). Therefore assessment of the mechanical properties of these single crystal materials is an important task for the optimal solution of issues occurring in the fabrication of optical components and their further practical application. There are but scarce data on the mechanical properties of CaMoO4, and the available ones have been reported without allowance for anisotropy. There is a significant scatter of data on the Mohs hardness of the single crystals, ranging from 3.3 to 6 in different publications. In this work we present data on calcium molybdate single crystals in the initial state and after high-temperature anneals of different durations in an oxygen containing atmosphere. We show that long-term annealing leads to decolorization of the crystals. Calcium molybdate single crystals prove to be quite brittle: the brittleness index Zp of the crystals in the initial state is the highest and equals 5, while annealing reduces the brittleness index to 4. The Palmqvist toughness factors S have been calculated The limit indentation destruction loads Flim have been determined and annealing in an oxygen containing atmosphere has been shown to increase Flim by 2.5 times for the Z cut and by 10 times for the X cut. The microhardness of the crystals has been shown to exhibit a II type anisotropy: the microhardness of all the specimens was higher for the Z cut than for the X cut. The microhardness anisotropy coefficients KH of the specimens have been evaluated. The bond ionicity degree I has been calculated on the basis of the experimentally measured microhardness.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"701 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76746707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cadmium telluride for high-efficiency solar cells 高效太阳能电池用碲化镉
Pub Date : 2023-03-31 DOI: 10.3897/j.moem.9.1.103598
I. I. Maronchuk, D. Sanikovich, E. Davydova, N. Tabachkova
Problems of the synthesis of cadmium telluride powders having required purity and grain size distribution for high-efficiency solar cells have been analyzed. A test batch of powders has been synthesized and used for the manufacture and study of thin-film solar cell specimens exhibiting parameters compliant with the best worldwide standards. The phase composition of the powders has been studied using X-ray diffraction. Structural analysis and elemental composition measurements have been carried out using electron microscopy. The effect of free tellurium phase in the powders on the endurance of devices manufactured from the powder has been described. We show that excess tellurium in the film specimens whose atoms are predominantly localized along grain boundaries may cause temporal degradation of the electrical properties of the manufactured solar cells due to changes in the parameters of the crystalline structure of the cadmium telluride phase which are caused in turn by changes in the stoichiometric composition of the material. Structural studies of the film specimens have not revealed differences in the film structure before and after endurance tests. A new cadmium telluride powder process route has been developed, proven and tested taking into account the advantages and drawbacks of the previously used process and experiments confirming the correctness of the technical solutions chosen have been conducted.
分析了制备高效太阳能电池所需的碲化镉粉体纯度和粒径分布的问题。合成了一批测试粉末,并用于薄膜太阳能电池样品的制造和研究,其参数符合世界最佳标准。用x射线衍射研究了粉末的相组成。用电子显微镜对其进行了结构分析和元素组成测量。描述了粉末中游离碲相对用该粉末制成的器件耐久性的影响。我们表明,由于碲化镉相晶体结构参数的变化,薄膜样品中过量的碲原子主要沿晶界定位,可能导致制造的太阳能电池电性能的时间退化,而碲化镉相的晶体结构参数的变化反过来又由材料的化学计量组成的变化引起。膜样的结构研究并没有揭示出在耐久性试验前后膜结构的差异。考虑到以前使用的工艺的优缺点,开发了一种新的碲化镉粉末工艺路线,并对其进行了验证和测试,并进行了实验,证实了所选技术方案的正确性。
{"title":"Cadmium telluride for high-efficiency solar cells","authors":"I. I. Maronchuk, D. Sanikovich, E. Davydova, N. Tabachkova","doi":"10.3897/j.moem.9.1.103598","DOIUrl":"https://doi.org/10.3897/j.moem.9.1.103598","url":null,"abstract":"Problems of the synthesis of cadmium telluride powders having required purity and grain size distribution for high-efficiency solar cells have been analyzed. A test batch of powders has been synthesized and used for the manufacture and study of thin-film solar cell specimens exhibiting parameters compliant with the best worldwide standards. The phase composition of the powders has been studied using X-ray diffraction. Structural analysis and elemental composition measurements have been carried out using electron microscopy. The effect of free tellurium phase in the powders on the endurance of devices manufactured from the powder has been described. We show that excess tellurium in the film specimens whose atoms are predominantly localized along grain boundaries may cause temporal degradation of the electrical properties of the manufactured solar cells due to changes in the parameters of the crystalline structure of the cadmium telluride phase which are caused in turn by changes in the stoichiometric composition of the material. Structural studies of the film specimens have not revealed differences in the film structure before and after endurance tests. A new cadmium telluride powder process route has been developed, proven and tested taking into account the advantages and drawbacks of the previously used process and experiments confirming the correctness of the technical solutions chosen have been conducted.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72866467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystallization features of YBa2Cu3O7-δ single crystals in 2YBa4Cu3O9-δ + BaCu2O2 + CuO2 system 2YBa4Cu3O9-δ + BaCu2O2 + CuO2体系中YBa2Cu3O7-δ单晶的结晶特征
Pub Date : 2023-03-31 DOI: 10.3897/j.moem.9.1.103652
N. Kalanda, M. Yarmolich, A. Petrov, O. Y. Ponomareva, K. Abgaryan, N. H. Dan
In this article, a consistent study of phase transformations during the crystallization of YBa2Cu3O7-δ compound was carried out using XRD, thermogravimetric and differential thermal analyzes, as well as optical microscopy. When studying the microstructure and elemental composition in the reaction zone in the process of obtaining single crystals by the crucible-less method, the products of chemical reactions were identified depending on the composition of the reacting components and synthesis conditions. It has been established that the use of precursors Y2BaCuO5, YBa4Cu3O9-δ and ВаCu2O2 as initial reagents has made it possible to carry out the direct synthesis of YBa2Cu3O7-δ single crystals without the formation of intermediate phases. The superconductor has been synthesized at 1270 K on single-crystal MgO substrates with the (001) orientation, since their surface is poorly wetted by the melt solution and stimulates the YBa2Cu3O7-δ nucleation process. This ensures the minimum loss of the liquid fraction formed in the sample. The growth conditions for YBa2Cu3O7-δ single crystals have been studied and optimized. It has been experimentally revealed that the use of combined cooling conditions leads to an increase in the size of single crystals and a reduction in the time of their growth without changing the quality and crystal structure. The investigation showed that the largest volume (50 mm3) was achieved for single-phase YBa2Cu3O7-δ single crystals grown at a cooling rate of 0.5 deg/h in the temperature range 1260–1240 K and at a rate of 1.2 deg/h in the range 1240–1210 K. An analysis of the Laue rotation lines obtained in this work indicates the presence of blocks in single crystals cooled in the temperature range 1243–1193 K at a cooling rate of 1.5 deg/h and their absence in crystals cooled at 1.2 deg/h. An assessment of the degree of perfection of the structure by the width of the rocking curves at half-height of the X-ray reflection (006) showed that the width of the rocking curves of 0.36 deg indicates the absence of structural defects, such as twins, blockiness, and shear defects.
本文采用XRD、热重分析、差热分析以及光学显微镜对YBa2Cu3O7-δ化合物结晶过程中的相变进行了一致的研究。在研究无坩埚法获得单晶过程中反应区的微观结构和元素组成时,根据反应组分的组成和合成条件来鉴别化学反应的产物。利用前驱体Y2BaCuO5、YBa4Cu3O9-δ和ВаCu2O2作为初始试剂,可以在不形成中间相的情况下直接合成YBa2Cu3O7-δ单晶。在1270 K的温度下,在(001)取向的MgO单晶衬底上合成了超导体,因为它们的表面被熔体溶液润湿得很差,刺激了YBa2Cu3O7-δ成核过程。这确保了样品中形成的液体组分的最小损失。对YBa2Cu3O7-δ单晶的生长条件进行了研究和优化。实验表明,在不改变质量和晶体结构的情况下,复合冷却条件的使用导致单晶尺寸的增加和生长时间的缩短。结果表明,在1260 ~ 1240 K和1240 ~ 1210 K条件下,以0.5℃/h的冷却速率生长YBa2Cu3O7-δ单相单晶的体积最大(50 mm3)。对劳埃旋转线的分析表明,在1243-1193 K温度范围内,以1.5度/小时的冷却速度冷却的单晶中存在块状物,而在1.2度/小时的冷却速度下,晶体中没有块状物。通过x射线反射半高处(006)的摇摆曲线宽度来评估结构的完美程度,表明0.36度的摇摆曲线宽度表明不存在结构缺陷,如孪晶、块状和剪切缺陷。
{"title":"Crystallization features of YBa2Cu3O7-δ single crystals in 2YBa4Cu3O9-δ + BaCu2O2 + CuO2 system","authors":"N. Kalanda, M. Yarmolich, A. Petrov, O. Y. Ponomareva, K. Abgaryan, N. H. Dan","doi":"10.3897/j.moem.9.1.103652","DOIUrl":"https://doi.org/10.3897/j.moem.9.1.103652","url":null,"abstract":"In this article, a consistent study of phase transformations during the crystallization of YBa2Cu3O7-δ compound was carried out using XRD, thermogravimetric and differential thermal analyzes, as well as optical microscopy. When studying the microstructure and elemental composition in the reaction zone in the process of obtaining single crystals by the crucible-less method, the products of chemical reactions were identified depending on the composition of the reacting components and synthesis conditions. It has been established that the use of precursors Y2BaCuO5, YBa4Cu3O9-δ and ВаCu2O2 as initial reagents has made it possible to carry out the direct synthesis of YBa2Cu3O7-δ single crystals without the formation of intermediate phases. The superconductor has been synthesized at 1270 K on single-crystal MgO substrates with the (001) orientation, since their surface is poorly wetted by the melt solution and stimulates the YBa2Cu3O7-δ nucleation process. This ensures the minimum loss of the liquid fraction formed in the sample. The growth conditions for YBa2Cu3O7-δ single crystals have been studied and optimized. It has been experimentally revealed that the use of combined cooling conditions leads to an increase in the size of single crystals and a reduction in the time of their growth without changing the quality and crystal structure. The investigation showed that the largest volume (50 mm3) was achieved for single-phase YBa2Cu3O7-δ single crystals grown at a cooling rate of 0.5 deg/h in the temperature range 1260–1240 K and at a rate of 1.2 deg/h in the range 1240–1210 K. An analysis of the Laue rotation lines obtained in this work indicates the presence of blocks in single crystals cooled in the temperature range 1243–1193 K at a cooling rate of 1.5 deg/h and their absence in crystals cooled at 1.2 deg/h. An assessment of the degree of perfection of the structure by the width of the rocking curves at half-height of the X-ray reflection (006) showed that the width of the rocking curves of 0.36 deg indicates the absence of structural defects, such as twins, blockiness, and shear defects.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"78 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83639613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting 二氧化钛(110)/水界面上氯的吸附:光催化水分解的非绝热分子动力学模拟
Pub Date : 2023-03-07 DOI: 10.3390/electronicmat4010004
Yin Lin, D. Bocharov, I. Isakoviča, V. Pankratov, Aleksandr A. Popov, A. I. Popov, S. Piskunov
Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO2 surface as the excitation energy is around the band gap energy of TiO2. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO2 (110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions. The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO2 for transforming the water into hydroxyl and hydrogen by photoinduced driving force.
氯化物是海水中最丰富的离子之一,比淡水更容易获得。由于在价带最大值(VBM)边缘附近缺乏H2O吸附态,在金红石型TiO2表面由于激发能在TiO2带隙能附近,水解离事件较为困难。有趣的是,多余的氯离子是否有利于水的解离。在本研究中,采用从头算方法构建了放置在金红石型TiO2(110)/水界面上的氯原子模型。利用实时时变密度泛函理论和Ehrenfest动力学理论计算了水分子随时间变化的空间电荷、键长和Hirshfeld电荷,研究了水解离的激发态非绝热动力学。本研究提出了两种与氯有关的光诱导水分解途径,并分析了反应过程中的光生空穴。水解离的第一步依赖于解离水与TiO2桥位之间的局部氧电荷竞争,通过光诱导驱动力将水转化为羟基和氢。
{"title":"Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting","authors":"Yin Lin, D. Bocharov, I. Isakoviča, V. Pankratov, Aleksandr A. Popov, A. I. Popov, S. Piskunov","doi":"10.3390/electronicmat4010004","DOIUrl":"https://doi.org/10.3390/electronicmat4010004","url":null,"abstract":"Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents has been reported on the rutile TiO2 surface as the excitation energy is around the band gap energy of TiO2. It is interesting whether the extra chloride can be a benefit to the water dissociation or not. In this study, the models of chlorine adatoms placed on the rutile TiO2 (110)/water interface are constructed using ab initio methods. The time-dependent spatial charges, bond-lengths of water molecules, and Hirshfeld charges are calculated by real-time time-dependent density functional theory and the Ehrenfest dynamics theory for investigating the excited state nonadiabatic dynamics of water dissociation. This study presents two photoinduced water-splitting pathways related to chlorine and analyzes the photogenerated hole along the reactions. The first step of water dissociation relies on the localized competition of oxygen charges between the dissociated water and the bridge site of TiO2 for transforming the water into hydroxyl and hydrogen by photoinduced driving force.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"42 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85880832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent Research Process of Carbon Engineering on Na3V2(PO4)3 for Sodium-Ion Battery Cathodes: A Mini Review 钠离子电池负极用Na3V2(PO4)3碳工程研究进展
Pub Date : 2023-01-31 DOI: 10.3390/electronicmat4010003
Yaxuan He, Haibo Li
Owing to the 3D open framework, excellent structural stability, and high ionic conductivity, NASICON-type compounds are extensively employed as promising cathode materials for sodium-ion batteries (SIBs). Being one of the representative NASICON-type compounds, the Na3V2(PO4)3 delivers high theoretical capacity with an operating voltage exceeding 3.3 V, enabling it to be a good candidate for SIBs. Unfortunately, the Na3V2(PO4)3 suffers from low electronic conductivity. In this work, we briefly review the recent research progress on novel carbon engineering strategies to enhance the electronic conductivity of Na3V2(PO4)3. Moreover, we will point out the issues relating to the development of NASICON cathode materials and put forward some suggestions.
由于nasicon型化合物具有三维开放框架、优异的结构稳定性和高离子电导率,因此被广泛应用于钠离子电池(sib)的正极材料。Na3V2(PO4)3是具有代表性的nasicon型化合物之一,其理论容量高,工作电压超过3.3 V,是sib的良好候选材料。不幸的是,Na3V2(PO4)3的电子导电性很低。本文综述了近年来提高Na3V2(PO4)3电子导电性的新型碳工程策略的研究进展。此外,我们还指出了发展NASICON正极材料存在的问题,并提出了一些建议。
{"title":"Recent Research Process of Carbon Engineering on Na3V2(PO4)3 for Sodium-Ion Battery Cathodes: A Mini Review","authors":"Yaxuan He, Haibo Li","doi":"10.3390/electronicmat4010003","DOIUrl":"https://doi.org/10.3390/electronicmat4010003","url":null,"abstract":"Owing to the 3D open framework, excellent structural stability, and high ionic conductivity, NASICON-type compounds are extensively employed as promising cathode materials for sodium-ion batteries (SIBs). Being one of the representative NASICON-type compounds, the Na3V2(PO4)3 delivers high theoretical capacity with an operating voltage exceeding 3.3 V, enabling it to be a good candidate for SIBs. Unfortunately, the Na3V2(PO4)3 suffers from low electronic conductivity. In this work, we briefly review the recent research progress on novel carbon engineering strategies to enhance the electronic conductivity of Na3V2(PO4)3. Moreover, we will point out the issues relating to the development of NASICON cathode materials and put forward some suggestions.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86029359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Acknowledgment to the Reviewers of Electronic Materials in 2022 感谢2022年电子材料审稿人
Pub Date : 2023-01-18 DOI: 10.3390/electronicmat4010002
High-quality academic publishing is built on rigorous peer review [...]
高质量的学术出版建立在严格的同行评审的基础上[…]
{"title":"Acknowledgment to the Reviewers of Electronic Materials in 2022","authors":"","doi":"10.3390/electronicmat4010002","DOIUrl":"https://doi.org/10.3390/electronicmat4010002","url":null,"abstract":"High-quality academic publishing is built on rigorous peer review [...]","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77063395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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 Electronic Bands of Diatomic Molecules for the Evaluation of Toxicity of Green Crackers Using LIBS Coupled with Chemometric Method 用LIBS -化学计量法研究双原子分子的电子带评价绿饼干的毒性
Pub Date : 2022-12-27 DOI: 10.3390/electronicmat4010001
Darpan Dubey, Rohit Kumar, A. Dwivedi, A. K. Rai
Laser-induced Breakdown Spectroscopy (LIBS) is primarily an atomic emission spectroscopic method based on analyzing the spectral lines of elements in the laser-induced plasma. However, when the plasma cools down after its ignition, i.e., when one collects the emissions from the plasma after a certain interval of time/gate delay (~1 micro-second), the signature of the electronic bands of diatomic molecules is also observed along with ionic/atomic emission lines. The present manuscript reports the evaluation of toxicity/pollutants in green crackers based on the intensity of the electronic bands of the Aluminum Oxide (AlO), calcium oxide (CaO), and strontium oxide (SrO) molecules observed in the laser-induced plasma of the firecrackers. LIBS spectra of the green crackers show the presence of spectral lines of the heavy/toxic elements such as Al, Ca, Sr, Cr, Cu, and Ba, along with the electronic bands of the AlO, CaO, and SrO. Fourier Transform Infra-Red Spectroscopy (FTIR) has been used to validate the LIBS results and confirm the molecules in these crackers. The concentration of toxic elements in green crackers such as Aluminum (Al), Copper (Cu), and Chromium (Cr) has also been estimated using the Partial Least Square Regression method (PLSR) to evaluate and compare the extent of the toxicity of green crackers.
激光诱导击穿光谱(LIBS)主要是一种基于分析激光诱导等离子体中元素谱线的原子发射光谱方法。然而,当等离子体在点火后冷却下来,即当人们在一定时间间隔/栅极延迟(~1微秒)后收集等离子体的发射时,还可以观察到双原子分子的电子带的特征以及离子/原子发射线。根据激光诱导等离子体中观察到的氧化铝(AlO)、氧化钙(CaO)和氧化锶(SrO)分子的电子带强度,对青花鞭炮的毒性/污染物进行了评价。绿脆片的LIBS谱线显示出Al、Ca、Sr、Cr、Cu和Ba等重毒元素的谱线,以及AlO、CaO和SrO的电子带。傅里叶变换红外光谱(FTIR)对LIBS结果进行了验证,并确定了这些裂解物中的分子。利用偏最小二乘回归法(PLSR)对绿脆饼中铝(Al)、铜(Cu)、铬(Cr)等有毒元素的浓度进行了估计,以评价和比较绿脆饼的毒性程度。
{"title":"Study of Electronic Bands of Diatomic Molecules for the Evaluation of Toxicity of Green Crackers Using LIBS Coupled with Chemometric Method","authors":"Darpan Dubey, Rohit Kumar, A. Dwivedi, A. K. Rai","doi":"10.3390/electronicmat4010001","DOIUrl":"https://doi.org/10.3390/electronicmat4010001","url":null,"abstract":"Laser-induced Breakdown Spectroscopy (LIBS) is primarily an atomic emission spectroscopic method based on analyzing the spectral lines of elements in the laser-induced plasma. However, when the plasma cools down after its ignition, i.e., when one collects the emissions from the plasma after a certain interval of time/gate delay (~1 micro-second), the signature of the electronic bands of diatomic molecules is also observed along with ionic/atomic emission lines. The present manuscript reports the evaluation of toxicity/pollutants in green crackers based on the intensity of the electronic bands of the Aluminum Oxide (AlO), calcium oxide (CaO), and strontium oxide (SrO) molecules observed in the laser-induced plasma of the firecrackers. LIBS spectra of the green crackers show the presence of spectral lines of the heavy/toxic elements such as Al, Ca, Sr, Cr, Cu, and Ba, along with the electronic bands of the AlO, CaO, and SrO. Fourier Transform Infra-Red Spectroscopy (FTIR) has been used to validate the LIBS results and confirm the molecules in these crackers. The concentration of toxic elements in green crackers such as Aluminum (Al), Copper (Cu), and Chromium (Cr) has also been estimated using the Partial Least Square Regression method (PLSR) to evaluate and compare the extent of the toxicity of green crackers.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"95 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90523583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correct determination of electron concentration in n-GaSb by electrical measurements 用电测量法正确测定n-GaSb中的电子浓度
Pub Date : 2022-12-19 DOI: 10.3897/j.moem.8.4.100756
Y. Parkhomenko, A. Belov, E. V. Molodtsova, R. Kozlov, S. S. Kormilitsina, E. Zhuravlev
The concentrations of conduction electrons in n-GaSb at 295 and 77 K have been calculated taking into account the non-parabolic deviation of the conduction band shape. We show that at T = 295 K the concentration of heavy electrons in the L-valley of the conduction band is higher than the concentration of light electrons in the Г-valley. On the contrary, at T = 77 K the conduction electrons are mostly concentrated in the Г-valley. Hall data for tellurium doped CZ n-GaSb specimens have been reported. Analysis of experimental data for T = 295 K requires the existence of two types of electrons be taken into account (the light and the heavy ones), the concentrations of which cannot be determined. The apparent increase in the electron concentration with a decrease in the temperature from 295 to 77 K is not true. The concentration of conduction electrons at T = 77 K can be measured correctly with the Hall method.
考虑到导带形状的非抛物线偏差,计算了295和77 K时n-GaSb中导电电子的浓度。我们发现,在T = 295 K时,导带l -谷中的重电子浓度高于Г-valley中的轻电子浓度。相反,在T = 77 K时,传导电子主要集中在Г-valley中。已经报道了掺碲CZ - n-GaSb样品的霍尔数据。分析T = 295 K的实验数据需要考虑两种电子的存在(轻电子和重电子),它们的浓度无法确定。电子浓度随温度从295到77 K的降低而明显增加的说法是不正确的。在T = 77 K时,用霍尔方法可以准确地测量导电电子的浓度。
{"title":"Correct determination of electron concentration in n-GaSb by electrical measurements","authors":"Y. Parkhomenko, A. Belov, E. V. Molodtsova, R. Kozlov, S. S. Kormilitsina, E. Zhuravlev","doi":"10.3897/j.moem.8.4.100756","DOIUrl":"https://doi.org/10.3897/j.moem.8.4.100756","url":null,"abstract":"The concentrations of conduction electrons in n-GaSb at 295 and 77 K have been calculated taking into account the non-parabolic deviation of the conduction band shape. We show that at T = 295 K the concentration of heavy electrons in the L-valley of the conduction band is higher than the concentration of light electrons in the Г-valley. On the contrary, at T = 77 K the conduction electrons are mostly concentrated in the Г-valley.\u0000 Hall data for tellurium doped CZ n-GaSb specimens have been reported. Analysis of experimental data for T = 295 K requires the existence of two types of electrons be taken into account (the light and the heavy ones), the concentrations of which cannot be determined. The apparent increase in the electron concentration with a decrease in the temperature from 295 to 77 K is not true. The concentration of conduction electrons at T = 77 K can be measured correctly with the Hall method.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"52 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83951344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetoelectric effect in three-layered gradient LiNbO3/Ni/Metglas composites Magnetoelectric三层梯度LiNbO3/Ni/ metglass复合材料中的效应
Pub Date : 2022-12-19 DOI: 10.3897/j.moem.8.4.98951
Viktor V. Kuts, A. Turutin, A. Kislyuk, I. Kubasov, R. Zhukov, A. A. Temirov, M. Malinkovich, N. Sobolev, Y. Parkhomenko
The effect of annealing in a permanent magnetic field on the magnitude of magnetoelectric coefficient in three-layered gradient magnetoelectric LiNbO3/Ni/Metglas composites has been studied. A method of electrochemical nickel deposition on bidomain lithium niobate crystals has been demonstrated. We show that the optimum annealing temperature in a permanent magnetic field for the generation of the highest remanence in the Ni layer is 350 °C. The specimens annealed at this temperature exhibit the greatest shift of the magnetoelectric coefficient dependence on external magnetic field magnitude relative to the value Hdc = 0. The quasi-static magnetoelectric coefficient in the absence of an external magnetic field proves to be 1.2 V/(cm ∙ Oe). The highest magnetoelectric coefficient that has been achieved at a bending structure resonance frequency of 278 Hz proves to be 199.3 V/(cm ∙ Oe) without application of an external magnetic field. The experimental magnetoelectric coefficient figures for three-layered gradient LiNbO3/Ni/Metglas composites are not inferior to those for most magnetoelectric composite materials reported earlier.
研究了永磁场退火对三层梯度磁电LiNbO3/Ni/ metglass复合材料磁电系数大小的影响。介绍了一种在双畴铌酸锂晶体上电化学沉积镍的方法。结果表明,在永磁场中产生最大剩余物的最佳退火温度为350℃。在此温度下退火的试样,其磁电系数随外加磁场大小的变化相对于值Hdc = 0的变化最大。在没有外加磁场的情况下,准静态磁电系数为1.2 V/(cm∙Oe)。在不施加外部磁场的情况下,在278 Hz的弯曲结构共振频率下实现的最高磁电系数为199.3 V/(cm∙Oe)。实验结果表明,三层梯度LiNbO3/Ni/ metglass复合材料的磁电系数不低于以往报道的大多数磁电复合材料。
{"title":"Magnetoelectric effect in three-layered gradient LiNbO3/Ni/Metglas composites","authors":"Viktor V. Kuts, A. Turutin, A. Kislyuk, I. Kubasov, R. Zhukov, A. A. Temirov, M. Malinkovich, N. Sobolev, Y. Parkhomenko","doi":"10.3897/j.moem.8.4.98951","DOIUrl":"https://doi.org/10.3897/j.moem.8.4.98951","url":null,"abstract":"The effect of annealing in a permanent magnetic field on the magnitude of magnetoelectric coefficient in three-layered gradient magnetoelectric LiNbO3/Ni/Metglas composites has been studied. A method of electrochemical nickel deposition on bidomain lithium niobate crystals has been demonstrated. We show that the optimum annealing temperature in a permanent magnetic field for the generation of the highest remanence in the Ni layer is 350 °C. The specimens annealed at this temperature exhibit the greatest shift of the magnetoelectric coefficient dependence on external magnetic field magnitude relative to the value Hdc = 0. The quasi-static magnetoelectric coefficient in the absence of an external magnetic field proves to be 1.2 V/(cm ∙ Oe). The highest magnetoelectric coefficient that has been achieved at a bending structure resonance frequency of 278 Hz proves to be 199.3 V/(cm ∙ Oe) without application of an external magnetic field. The experimental magnetoelectric coefficient figures for three-layered gradient LiNbO3/Ni/Metglas composites are not inferior to those for most magnetoelectric composite materials reported earlier.","PeriodicalId":18610,"journal":{"name":"Modern Electronic Materials","volume":"39 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91340327","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
期刊
Modern Electronic Materials
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1