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A computational study of the electronic and thermoelectric properties of metal halide cubic perovskites CsBX3 (B = Ge, Sn, Pb and X = Cl, Br, I) 金属卤化物立方钙钛矿CsBX3 (B = Ge, Sn, Pb, X = Cl, Br, I)电子和热电性质的计算研究
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-05-31 DOI: 10.3952/physics.2023.63.2.4
M. Zemzemi
Metal halide perovskites have received a tremendous interest recently in new applications. Photovoltaic, diverse photonic and optoelectronic applications of these materials are in full expansion, but thermoelectricity also instigates a great interest. In this work, we will focus on the thermoelectric properties of a particular material family of metal halide cubic perovskites CsBX3 (B = Ge, Sn, Pb and X = Cl, Br, I). The structural and electronic properties of CsBX3 are computed using first-principles calculations based on the density functional theory which allows calculating equilibrium lattice parameters, band structures, the nature (direct/indirect) and value of the band gap. These studied compounds are semiconductors with direct band gap energy. We have also detected the effect of replacement of halogen and metal cation atoms with other halogen and metal cation atoms on electronic and thermoelectric properties. Boltzmann transport calculations are carried out to explore their thermoelectric properties like the Seebeck coefficient, electrical conductivity and power factor. Large values of the Seebeck coefficient and the power factor obtained for these compounds indicate that these compounds can be used for thermoelectric devices. Our theoretical analysis of the electronic and thermoelectric properties of these compounds suggests that CsSnBr3 and CsGeBr3 are the best Pb-free inorganic metal halide semiconductor for a high thermoelectric performance.
近年来,金属卤化物钙钛矿在新的应用领域受到了极大的关注。这些材料在光伏、光子和光电方面的应用正在充分展开,同时热电也引起了人们极大的兴趣。在这项工作中,我们将重点研究金属卤化物立方钙钛矿CsBX3 (B = Ge, Sn, Pb和X = Cl, Br, I)的热电性质。CsBX3的结构和电子性质是使用基于密度泛函理论的第一性原理计算计算的,该理论允许计算平衡晶格参数,能带结构,性质(直接/间接)和带隙值。这些化合物是具有直接带隙能的半导体。我们还检测了用其他卤素和金属阳离子原子取代卤素和金属阳离子原子对电子和热电性能的影响。进行玻尔兹曼输运计算,以探索其热电性质,如塞贝克系数,电导率和功率因数。从这些化合物得到的塞贝克系数和功率因数的大值表明,这些化合物可以用于热电器件。我们对这些化合物的电子和热电性能的理论分析表明,CsSnBr3和CsGeBr3是具有高热电性能的最佳无铅无机金属卤化物半导体。
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引用次数: 1
Novel approaches to generic non-Fermi liquids: higher- dimensional bosonization vs generalized holography 一般非费米液体的新方法:高维玻色子化与广义全息术
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-05-31 DOI: 10.3952/physics.2023.63.2.5
D. V. Khveshchenko
This paper addresses the problem of computing fermion propagators in a broad variety of strongly correlated systems that can be mapped onto the theory of fermions coupled to an (over)damped bosonic mode. A number of the previously applied approaches and their results are reviewed, including the conventional diagrammatic resummation and eikonal technique, as well as the ‘experimental’ higher-dimensional bosonization and generalized (i.e. ‘bottom-up’ or ‘non-AdS/non-CFT’) holographic conjecture. It appears that, by and large, those results remain either in conflict or incomplete, thereby suggesting that the ultimate solution to this ubiquitous problem is yet to be found.
本文讨论了在各种强相关系统中计算费米子传播子的问题,这些系统可以映射到费米子耦合到(过)阻尼玻色子模式的理论。回顾了许多先前应用的方法及其结果,包括传统的图解恢复和eikonal技术,以及“实验”高维玻色子化和广义(即“自下而上”或“非ads /非cft”)全息猜想。总的来说,这些结果似乎仍然相互冲突或不完整,从而表明这一普遍问题的最终解决办法尚未找到。
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引用次数: 0
Li+ intercalation current generation in amorphous and crystalline MoS2: Experiment and theory 非晶和结晶二硫化钼中Li+嵌入电流的产生:实验与理论
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.4
O. Balaban, O. Izhyk, A. Zaichenk, N. Mitina, I. Grygorchak, K. Harhay
In this work, crystalline and amorphous nano-MoS2 materials for effective Li+-intercalation current generation have been synthesized. The effect of disordering on the structural and electrochemical properties of nano-MoS2 has been systematically investigated by multiple characterizations: transmission electron microscopy (TEM), X-ray diffraction method and electrochemical measurements. Thermodynamic and kinetic peculiarities of intercalation processes have been studied. Dependences of the change in Gibbs’ free energy of the intercalation reaction on the extent of ‘guest’ lithium loading are analyzed. The distinctive feature of disordered structures is their ability to show colossal lithium ‘guest’ load, which ensures the specific capacity of the material in cathode processes up to ~2500 mAh·g–1 under the discharge not less than 2.6 V relative to lithium. The diffusion coefficient of lithium cations in the structure of disordered nano-MoS2 is two orders of magnitude higher than that in the crystalline MoS2.A quantum-mechanical model of the observed phenomena is suggested.
本文合成了晶体型和非晶型纳米二硫化钼材料,用于有效的Li+插层电流产生。通过透射电子显微镜(TEM)、x射线衍射法和电化学测量等多种表征手段,系统地研究了无序化对纳米二硫化钼结构和电化学性能的影响。研究了插层过程的热力学和动力学特性。分析了插层反应的吉布斯自由能变化与“客”锂负载程度的关系。无序结构的显著特征是它们能够显示巨大的锂“客”负载,这确保了材料在阴极过程中的比容量高达~2500 mAh·g-1,相对于锂的放电不低于2.6 V。锂离子在无序纳米二硫化钼结构中的扩散系数比在结晶二硫化钼结构中的扩散系数高2个数量级。提出了观测到的现象的量子力学模型。
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引用次数: 0
Physical-and-chemical processes at the interfaces of (Cu–Ni–Mn–Fe)/ (W–C) composites (Cu–Ni–Mn–Fe)/(W–C)复合材料界面的物理化学过程
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.3
O. Sukhova
The spontaneous infiltration method for fabricating composites was used, in which molten Cu–Ni–Mn–Fe binders penetrated W–C filler particles due to capillary forces. The metal matrix composites thus obtained were characterized for phase composition, microstructure, porosity and microhardness. All composites were studied in their as-prepared condition with further annealing at 900°С for 60 and 750 h. It was shown that the mechanism based on the dissolution/diffusion bonding of the particulate/matrix interface was in agreement with the results of this study. The interfacial reactions provided a driving force for wetting but did not give rise to unwanted phases that could degrade the properties of the composite materials. From the EDX measurements it was concluded that mainly Fe atoms diffused from the Cu–Ni–Mn–Fe binders into the WC phase of the eutectic (WC+W2C) filler. Dissolution of this phase resulted in the appearance of W2C layer at the interface. Annealing at 900°С significantly promoted the interfacial reaction especially during the first 60 h of heat treatment. The degree of the reaction between the molten Cu–Ni–Mn–Fe alloys and W–C particulate could be limited by controlling the iron content of the binders to obtain an optimal interface.
使用自发渗透法制造复合材料,其中熔融的Cu–Ni–Mn–Fe粘结剂由于毛细管力渗透W–C填料颗粒。对所得金属基复合材料的相组成、微观结构、孔隙率和显微硬度进行了表征。所有复合材料都在其制备条件下进行了研究,并在900°С下进一步退火60和750小时。结果表明,基于颗粒/基体界面溶解/扩散结合的机制与本研究结果一致。界面反应提供了润湿的驱动力,但不会产生可能降低复合材料性能的不需要的相。根据EDX测量得出结论,主要是Fe原子从Cu–Ni–Mn–Fe粘结剂扩散到共晶(WC+W2C)填料的WC相中。该相的溶解导致界面处出现W2C层。在900°С下退火显著促进了界面反应,尤其是在热处理的前60小时。熔融的Cu–Ni–Mn–Fe合金和W–C颗粒之间的反应程度可以通过控制粘结剂的铁含量来限制,以获得最佳界面。
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引用次数: 0
Calculation of activation energy of viscosity for evaluation of metallurgical slag melts structure 评价冶金渣熔体结构的粘度活化能计算
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.6
D. Stepanenko
Measurements of metallurgical slag viscosity were performed. The studied slags have been found to have close viscosity (η) values over a wide temperature range from 1453 to 1873 K. The results demonstrate that the viscosity decreases with the increase of CaO/SiO2 ratio. Temperature inflection points (T’) are found in the η = f(T) dependence, and they are consistent with the chemical composition of slags below 1453 K. The value of T’ increases with the increase of CaO/SiO2 ratio. The activation energy of viscosity Eη was calculated by using the Frenkel equation. With the increase of temperature, Eη decreases and does not depend on the chemical composition of slags. In the temperature region from 1473 to 1573 K, the temperature dependence of Eη = f(T) demonstrates energy deviations from the trend line indicating the relaxation of structurally sensitive bonds. The results obtained are of practical importance for the selection of rational slags for different metallurgical processes.
对冶金炉渣的粘度进行了测量。研究发现,所研究的矿渣在1453-1873K的宽温度范围内具有接近的粘度(η)值。结果表明,粘度随着CaO/SiO2比的增加而降低。温度拐点(T’)呈η=f(T)依赖关系,与1453K以下炉渣的化学成分一致。T’值随CaO/SiO2比的增加而增加。用Frenkel方程计算了粘度Eη的活化能。随着温度的升高,Eη降低,与炉渣的化学成分无关。在1473至1573K的温度范围内,Eη=f(T)的温度依赖性表明能量偏离趋势线,表明结构敏感键的弛豫。研究结果对不同冶炼工艺选择合理的炉渣具有实际意义。
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引用次数: 0
Modelling the optical characteristics of cylindrical and rough nanowires with silver nanoparticles 用纳米银粒子模拟圆柱形和粗糙纳米线的光学特性
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.1
O. Havryliuk, O. Tkachuk, M. Terebinska, O. Semchuk, A. Biliuk
The optical spectra of structures with Ag nanoparticles between rough and cylindrical nanowires are calculated. The simulation was carried out using the finite-difference time-domain method (FDTD). As a source of radiation, a plane wave with the range of wavelengths 300–1000 nm is used. It is shown that with an increase in the root mean square (RMS) roughness of rough nanowires, the absorption coefficient decreases in the range of 500–750 nm due to an increase in the reflection effect. When silver nanoparticles are added, peaks appear at the wavelength of 840 nm (for cylindrical nanowires) and 900 nm (for rough nanowires), which indicates the manifestation of the surface plasmon resonance effect. It is shown that the electric field strength in a system with rough nanowires is higher than in a system with cylindrical nanowires.
计算了粗糙纳米线和圆柱形纳米线之间含银纳米粒子结构的光谱。采用时域有限差分法(FDTD)进行仿真。作为辐射源,使用波长范围为300 - 1000nm的平面波。结果表明,随着粗糙纳米线RMS粗糙度的增加,在500 ~ 750 nm范围内,由于反射效应的增加,吸收系数减小。当加入银纳米粒子时,在840 nm(圆柱形纳米线)和900 nm(粗糙纳米线)的波长处出现峰,表明表面等离子体共振效应的表现。结果表明,粗糙纳米线体系的电场强度高于圆柱形纳米线体系。
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引用次数: 0
Electrical properties of tin oxide based varistors with PbO addition in humid air 添加PbO的氧化锡基压敏电阻器在潮湿空气中的电性能
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.2
A. Gaponov, O. Abramova
In order to decrease the humidity sensitivity of SnO2–Co3O4–Nb2O5–Cr2O3 varistor ceramics, lead oxide was added and the electric characteristics of synthesized materials with the PbO concentration of 0, 0.1, 0.5, 0.7, 1 and 2 mol.% in the air with relative humidity of 10–86% were investigated. All tested samples have non-linear current–voltage characteristics with large values of the nonlinearity coefficient of 38–51. The optimal concentration of PbO addition in ceramics is 0.5–0.7 mol.%. The addition of such quantity of lead oxide to the ceramics leads to the decrease of the breakdown electric field up to 4390 V/cm and the humidity sensitivity coefficient up to 172. The increase of the PbO concentration provides the increase of the electrical conductivity of samples at low fields. The barrier mechanism of electrical conductivity of the studied ceramics is proved by the obtained values of potential barrier heights of 0.85–0.90 еV on the SnO2 crystallite boundaries.
为了降低SnO2–Co3O4–Nb2O5–Cr2O3压敏陶瓷的湿度敏感性,添加了氧化铅,并研究了PbO浓度为0、0.1、0.5、0.7、1和2 mol.%的合成材料在相对湿度为10–86%的空气中的电学特性。所有测试样品都具有非线性电流-电压特性,非线性系数为38-51。PbO在陶瓷中的最佳添加浓度为0.5–0.7 mol.%。向陶瓷中添加这样量的氧化铅可使击穿电场降低至4390 V/cm,湿敏系数降低至172。PbO浓度的增加提供了低场下样品电导率的增加。SnO2晶粒边界上0.85–0.90еV的势垒高度值证明了所研究陶瓷导电性的势垒机制。
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引用次数: 0
Effect of low-dose-rate ionizing radiation on the complex dielectric permittivity of CdZnTe crystals 低剂量率电离辐射对CdZnTe晶体复介电常数的影响
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-04-06 DOI: 10.3952/physics.2023.63.1.5
O. Poluboiarov, O. Chugai, S. Oliinyk, D. Sliusar, S. Sulima
For the first time, the change in the real and imaginary parts of Cd1–xZnxTe crystals complex dielectric permittivity when exposed to ionizing radiation with a small exposure dose rate (about hundreds of μR/h) has been studied. Significant changes in the values of both parts of complex dielectric permittivity have been revealed. Regularities of specified changes have been established and explained taking into account a different radiation effect on free and bound charges. The basis of effect is the changes in the charge carrier localized states of point defect associates. Their appearance is due to a high concentration and a variety of intrinsic structural defects in the studied crystals as a consequence of the deviation of the crystal composition from the stoichiometric one.
首次研究了Cd1-xZnxTe晶体在小剂量率(约几百μR/h)电离辐射下复介电常数的实部和虚部变化。复介电常数和复介电常数的数值都发生了显著的变化。考虑到不同的辐射对自由电荷和束缚电荷的影响,已经建立并解释了特定变化的规律。效应的基础是点缺陷伴合体载流子局域态的变化。它们的出现是由于所研究的晶体中的高浓度和各种内在结构缺陷,这是晶体组成偏离化学计量组成的结果。
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引用次数: 0
Contribution of ferroelectric and non-ferroelectric factors to P–E hysteresis loops of CuInP2S6-type single crystals 铁电和非铁电因素对cuinp2s6型单晶P-E磁滞回线的贡献
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2022-12-10 DOI: 10.3952/physics.v62i4.4818
I. Zamaraite, A. Dziaugys, Y. Vysochanskii, J. Banys
A defining property of ferroelectricity is the switching between different states by the application of an electric field. Hysteresis loops serve like a fingerprint of ferroelectric materials giving some useful information. Sometimes the interpretation of information extracted from hysteresis measurements can be challenging due to the non-ferroelectric factors such as electrical conductivity, defect dipole presence and/or dielectric properties. In this paper, the ferroelectric and non-ferroelectric factors on P–E hysteresis loops were investigated in a CuInP2S6-type single crystal. The analysis of data obtained for this single crystal allowed extracting the reliable values in the materials with a low polarization and a high conductivity.
铁电性的一个定义性质是在电场的作用下在不同状态之间切换。磁滞回线就像铁电材料的指纹,提供了一些有用的信息。有时,由于电导率、缺陷偶极子存在和/或介电性质等非铁电因素,从迟滞测量中提取的信息的解释可能具有挑战性。本文研究了cuinp2s6型单晶中P-E磁滞回线的铁电因素和非铁电因素。对该单晶获得的数据进行分析,可以在具有低极化和高电导率的材料中提取可靠的值。
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引用次数: 1
Dielectric characterization of the BiFe0.5Cr0.5O3 ceramics BiFe0.5Cr0.5O3陶瓷的介电特性
IF 0.6 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Pub Date : 2022-12-10 DOI: 10.3952/physics.v62i4.4815
E. Palaimiene, V. Gribauskaite, J. Banys, A. V. Pushkarev, Y. Radyush, N. M. Olekhnovich, J. Cardoso, A. Salak
Dielectric properties of the BiFe0.5Cr0.5O3 ceramics synthesized under high pressure were investigated in a broad frequency range (20 Hz – 1 GHz) between 200 and 500 K. It was revealed that the ceramics exhibit electrical conductivity above 300 K. Below 300 K, a dielectric dispersion caused by ferroelectric domains was observed. It was found that the conductivity follows the Almond–West law, which allowed us to determine a DC contribution (σDC). From the σDC values obtained at different temperatures, the activation energy (EA = 0.302 ± 0.006 eV) was calculated using the Arrhenius law.
研究了高压合成的BiFe0.5Cr0.5O3陶瓷在200 ~ 500 K宽频率范围内(20 Hz ~ 1 GHz)的介电性能。结果表明,该陶瓷在300k以上具有良好的导电性。在300 K以下,观察到由铁电畴引起的介电色散。我们发现电导率遵循Almond-West定律,从而确定了直流贡献(σDC)。根据不同温度下得到的σDC值,根据Arrhenius定律计算出活化能(EA = 0.302±0.006 eV)。
{"title":"Dielectric characterization of the BiFe0.5Cr0.5O3 ceramics","authors":"E. Palaimiene, V. Gribauskaite, J. Banys, A. V. Pushkarev, Y. Radyush, N. M. Olekhnovich, J. Cardoso, A. Salak","doi":"10.3952/physics.v62i4.4815","DOIUrl":"https://doi.org/10.3952/physics.v62i4.4815","url":null,"abstract":"Dielectric properties of the BiFe0.5Cr0.5O3 ceramics synthesized under high pressure were investigated in a broad frequency range (20 Hz – 1 GHz) between 200 and 500 K. It was revealed that the ceramics exhibit electrical conductivity above 300 K. Below 300 K, a dielectric dispersion caused by ferroelectric domains was observed. It was found that the conductivity follows the Almond–West law, which allowed us to determine a DC contribution (σDC). From the σDC values obtained at different temperatures, the activation energy (EA = 0.302 ± 0.006 eV) was calculated using the Arrhenius law.","PeriodicalId":18144,"journal":{"name":"Lithuanian Journal of Physics","volume":" ","pages":""},"PeriodicalIF":0.6,"publicationDate":"2022-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47451466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","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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Lithuanian Journal of Physics
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