Journal of Electroceramics最新文献

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Unveiling the synergistic enhancement of electrochemical and dielectric properties in SnWO4-based heterostructures with TiO2 and MoO3 prepared by the green synthesis method 揭示了绿色合成方法制备的TiO2和MoO3对snwo4基异质结构的电化学和介电性能的协同增强作用
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-10-11 DOI: 10.1007/s10832-025-00436-7
Muzammal Aslam, M. I. Khan, Muhammad Sajjad, Badriah S. Almutairi, Safa Ezzine, Ali Mujtaba
{"title":"Unveiling the synergistic enhancement of electrochemical and dielectric properties in SnWO4-based heterostructures with TiO2 and MoO3 prepared by the green synthesis method","authors":"Muzammal Aslam,&nbsp;M. I. Khan,&nbsp;Muhammad Sajjad,&nbsp;Badriah S. Almutairi,&nbsp;Safa Ezzine,&nbsp;Ali Mujtaba","doi":"10.1007/s10832-025-00436-7","DOIUrl":"10.1007/s10832-025-00436-7","url":null,"abstract":"<div><p>This work investigates the structural, electrochemical, and dielectric characteristics of SnWO₄@TiO₂ and SnWO₄@MoO₃ heterostructures to evaluate the effect of TiO₂ and MoO₃ incorporation on SnWO₄-based composites for supercapacitor applications. XRD analysis confirmed the formation of crystalline heterostructures, with SnWO₄@MoO₃ exhibiting a smaller average crystallite size (26.7 nm) than SnWO₄@TiO₂ (33.3 nm), lower crystallinity (54.61% vs. 76.48%), and increased d-spacing (3.19 nm vs. 3.17 nm). BET measurements revealed a higher surface area (37.12 m²/g) and larger pore radius (13.74 nm) for SnWO₄@MoO₃, favoring ionic transport. Electrochemical testing showed that SnWO₄@MoO₃ delivered a higher specific capacitance (606 F/g at 0.8 A/g) and energy density (43.77 Wh/kg) compared to SnWO₄@TiO₂ (292 F/g, 21.12 Wh/kg). Enhanced dielectric constant, lower charge transfer resistance (2.49 Ω), and higher ion diffusion coefficient (6.43 × 10⁻⁴ cm²/s) further demonstrated improved charge storage kinetics. These synergistic improvements make SnWO₄@MoO₃ a promising candidate for high-performance energy storage devices.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"116 - 129"},"PeriodicalIF":2.7,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystallographic study, spectroscopy properties, and magnetic response of BiFeO3 substituted at the A- and B-sites 在A-和b -位置取代的BiFeO3的晶体学研究、光谱性质和磁响应
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-10-08 DOI: 10.1007/s10832-025-00432-x
Miguel Márquez-Torres, Estefania Venegas-Contreras, Karime Carrera-Gutiérrez, Antonio Ramirez-DelaCruz, Maria Cristina Grijalva-Castillo, Gabriel Rojas-George, Armando Reyes-Rojas
{"title":"Crystallographic study, spectroscopy properties, and magnetic response of BiFeO3 substituted at the A- and B-sites","authors":"Miguel Márquez-Torres,&nbsp;Estefania Venegas-Contreras,&nbsp;Karime Carrera-Gutiérrez,&nbsp;Antonio Ramirez-DelaCruz,&nbsp;Maria Cristina Grijalva-Castillo,&nbsp;Gabriel Rojas-George,&nbsp;Armando Reyes-Rojas","doi":"10.1007/s10832-025-00432-x","DOIUrl":"10.1007/s10832-025-00432-x","url":null,"abstract":"<div><p>Perovskite materials that exhibit multiferroic properties at room temperature have the potential to serve as the base for the next generation of magnetoelectric and memory devices. In this work, we focus on obtaining and enhancing the ferromagnetic property of the multiferroic BiFeO<sub>3</sub> co-substituted with Ba<sup>2+</sup> and Cr<sup>3+</sup> at the <i>A-</i> and <i>B-sites</i> of the perovskite. Bi<sub>0.75</sub>Ba<sub>0.25</sub>Fe<sub>1-x</sub>Cr<sub>x</sub>O<sub>3</sub> (x = 0, 0.01, 0.02, and 0.03) ceramic powders were prepared by a modified sol-gel Pechini method. Rietveld refinement analyses revealed a transformation from rhombohedral (<i>R3c</i>) to tetragonal (<i>P4mm</i>) symmetry with the addition of the substituent cations to the samples, whose symmetries were also confirmed by Raman spectroscopy and Selected Area Electron Diffraction analysis. Furthermore, the structural evolution is confirmed due to the bands observed by Fourier Transform Infrared Spectroscopy (FT-IR) from 856 cm<sup>−1</sup> to 933 cm<sup>−1</sup>, related to metal-oxygen-metal bonds, demonstrating the effect of incorporating Ba<sup>2+</sup> and Cr<sup>3+</sup> in the BiFeO<sub>3</sub> crystal structure. UV-Vis spectra evaluated by Tauc plots revealed a decrease in the BiFeO<sub>3</sub> band gap, obtaining values of 1.9 eV and 1.8 eV, with the addition of barium and barium-chromium, respectively, as compared with reported values of 2.2 to 2.5 eV in undoped BiFeO<sub>3</sub>. An antiferromagnetic to ferromagnetic evolution in bismuth ferrite due to its substituent cations was determined by a Physical Property Measurement System – Vibrating Sample Magnetometer magnetic hysteresis loops, where a remnant magnetization of 1 emu/g and a coercivity of around 4.3 kOe were obtained in the Bi<sub>0.75</sub>Ba<sub>0.25</sub>Fe<sub>0.9</sub>Cr<sub>0.01</sub>O<sub>3</sub> sample.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"104 - 115"},"PeriodicalIF":2.7,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction to: Journal of electroceramics volume 53, issue 2, June 2025 更正:《电陶瓷杂志》第53卷第2期,2025年6月
IF 2.6 4区 材料科学
Journal of Electroceramics Pub Date : 2025-10-01 DOI: 10.1007/s10832-025-00429-6
The Publisher
{"title":"Correction to: Journal of electroceramics volume 53, issue 2, June 2025","authors":"The Publisher","doi":"10.1007/s10832-025-00429-6","DOIUrl":"10.1007/s10832-025-00429-6","url":null,"abstract":"","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"53 4","pages":"603 - 603"},"PeriodicalIF":2.6,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148060599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction to: Journal of electroceramics volume 53, issue 1, March 2025 更正:《电陶瓷杂志》第53卷,第1期,2025年3月
IF 2.6 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-30 DOI: 10.1007/s10832-025-00430-z
The Publisher
{"title":"Correction to: Journal of electroceramics volume 53, issue 1, March 2025","authors":"The Publisher","doi":"10.1007/s10832-025-00430-z","DOIUrl":"10.1007/s10832-025-00430-z","url":null,"abstract":"","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"53 4","pages":"602 - 602"},"PeriodicalIF":2.6,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148061308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of Na+ transport in a Na3SbS4 superionic conductor via Alternating-Current electrochemical impedance spectroscopy 交流电化学阻抗谱法研究Na3SbS4超离子导体中Na+输运
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-29 DOI: 10.1007/s10832-025-00427-8
Tran Anh Tu, Nguyen Huu Huy Phuc
{"title":"Investigation of Na+ transport in a Na3SbS4 superionic conductor via Alternating-Current electrochemical impedance spectroscopy","authors":"Tran Anh Tu,&nbsp;Nguyen Huu Huy Phuc","doi":"10.1007/s10832-025-00427-8","DOIUrl":"10.1007/s10832-025-00427-8","url":null,"abstract":"<div><p>In this study, we synthesized Na<sub>3</sub>SbS<sub>4</sub> and characterized it using powder X-ray diffraction (XRD) and alternating-current electrochemical impedance spectroscopy. Temperature-dependent XRD was employed to examine the phase change of the synthesized compound. Rietveld data refinement revealed that the crystalline size of Na<sub>3</sub>SbS<sub>4</sub> varied as the sample was heated from room temperature to 200 °C and cooled to room temperature. The structural analysis revealed that Na<sub>3</sub>SbS<sub>4</sub> had its structure transformation started at about 110 ~ 120 °C and the crystal structure at higher temperature was partly preserved at room temperature after the heating-cooling processes. The temperature dependence of the conductivity was evaluated by electrochemical impedance spectroscopy. The data were extracted to obtain the DC conductivity and to understand the conduction mechanism. The prepared Na<sub>3</sub>SbS<sub>4</sub> exhibited excellent ionic conductivity of 1.17 × 10<sup>−3</sup> S cm<sup>−1</sup> at 25 °C. Further analysis revealed that the conduction mechanism in the sample can be described by a nonoverlapping small-polaron tunneling model.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"93 - 103"},"PeriodicalIF":2.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase separation phenomenon and densification process in (K, Na)NbO3 ceramics indued by microcrystalline template 微晶模板诱导(K, Na)NbO3陶瓷的相分离现象及致密化过程
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-17 DOI: 10.1007/s10832-025-00431-y
Qiang Zhang, Liangliang Liu, Yan Wang, Zezheng Yan, Zhaoping Hou
{"title":"Phase separation phenomenon and densification process in (K, Na)NbO3 ceramics indued by microcrystalline template","authors":"Qiang Zhang,&nbsp;Liangliang Liu,&nbsp;Yan Wang,&nbsp;Zezheng Yan,&nbsp;Zhaoping Hou","doi":"10.1007/s10832-025-00431-y","DOIUrl":"10.1007/s10832-025-00431-y","url":null,"abstract":"<div><p>The tape casting combined with lamination process was developed to prepare dense (K, Na)NbO<sub>3</sub> ceramics without any sintering additives by alignment of columnar NaNbO<sub>3</sub> template in a matrix of K<sub>0.5</sub>Na<sub>0.5</sub>NbO<sub>3</sub> powder. A phase separation phenomenon was observed in matrix due to the induction of template epitaxial growth. The effects of template layer content on densification process and electric properties of the (K, Na) NbO<sub>3</sub> ceramics were investigated in detail. It was found that the relative density increased with the increase of template content. Multiple peaks appeared in the dielectric temperature spectrum and Curie temperatures of the (K, Na) NbO<sub>3</sub> ceramics increased from 306 ℃ to 343 ℃ with the decrease of template content. The high piezoelectric constant (165 pC/N) and remanent polarization (22 µC/cm<sup>2</sup>) could mainly attributed to the response of interface polarization between K-rich and other phases. This work provides a new way for the preparation of high-performance piezoelectric ceramics by inducing heterogeneous interface.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"83 - 92"},"PeriodicalIF":2.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of structural, dielectric, and optical properties of the La0.85Ag0.15Mn0.9Ni0.1O3 ceramic La0.85Ag0.15Mn0.9Ni0.1O3陶瓷的结构、介电和光学性质研究
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-11 DOI: 10.1007/s10832-025-00426-9
Adwit Prasad Sahu, S. K. Parida
{"title":"Investigation of structural, dielectric, and optical properties of the La0.85Ag0.15Mn0.9Ni0.1O3 ceramic","authors":"Adwit Prasad Sahu,&nbsp;S. K. Parida","doi":"10.1007/s10832-025-00426-9","DOIUrl":"10.1007/s10832-025-00426-9","url":null,"abstract":"<div><p>We report the synthesis (solid-state reaction) and characterization of the nickel-modified lanthanum silver manganate, La<sub>0.85</sub>Ag<sub>0.15</sub>Mn<sub>0.9</sub>Ni<sub>0.1</sub>O<sub>3</sub> [LAMNO] ceramic. The room temperature X-ray diffraction (XRD) data were recorded and structural analysis using Rietveld refinement predicts rhombohedral structure with a space group R<span>(:overline{3})</span>c &amp; space group number 167 (hexagonal setting). The study of SEM micrographs shows the uniform distribution of the well-grown grains and witnesses the formation of the highly dense sample, which may be a reason for better electrical properties. The analysis of the EDX spectrum confirms the presence of all constituent elements of La, Ag, Mn, Ni, and O in both atomic &amp; weight% and strongly supports the formation of the highly pure sample. The study of the FTIR spectrum confirms the presence of all constituent atomic vibrations of the studied sample. The study of the dielectric spectrum provides information about the formation of the high dielectric constant and low-loss material. The analysis of both Nyquist and Cole-Cole plots supports the semiconducting nature of the material. The study of the UV-vis spectrum provides a direct bandgap energy of 2.6 eV, which may be a good range for photovoltaic applications.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"74 - 82"},"PeriodicalIF":2.7,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Classification of magnetic ground States and prediction of magnetic moments for ABX3 perovskites utilizing machine learning techniques 利用机器学习技术对ABX3钙钛矿的磁基态分类和磁矩预测
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-03 DOI: 10.1007/s10832-025-00424-x
Yunxia Hao, Jishun Zhang, Xi Sun, Zihan Qu, Zuyu Xu, Yunlai Zhu, Yuehua Dai
{"title":"Classification of magnetic ground States and prediction of magnetic moments for ABX3 perovskites utilizing machine learning techniques","authors":"Yunxia Hao,&nbsp;Jishun Zhang,&nbsp;Xi Sun,&nbsp;Zihan Qu,&nbsp;Zuyu Xu,&nbsp;Yunlai Zhu,&nbsp;Yuehua Dai","doi":"10.1007/s10832-025-00424-x","DOIUrl":"10.1007/s10832-025-00424-x","url":null,"abstract":"<div><p>Perovskite magnetic materials have garnered significant attention due to their excellent applications in spintronics and magnetic storage. However, their discovery via conventional methods often entails considerable computational cost and time. This study employs machine learning (ML) to develop a classification model for magnetic ground states and a regression model for predicting the magnetic moments of perovskite materials, utilizing a dataset of 1511 ABX<sub>3</sub> compounds. We systematically evaluated four decision tree algorithms: Extra Trees (ET), Gradient Boosting (GB), eXtreme Gradient Boosting (XGB), and Random Forest (RF). The XGB classification (XGBC) model exhibited the best performance (accuracy = 0.946) for classifying ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetic (AFM), and non-magnetic (NM) states. While the XGB regression (XGBR) model demonstrated excellent performance (maximum R² = 0.919) in predicting magnetic moments. The XGBC model was subsequently applied to classify the magnetism of 304 new ABX<sub>3</sub> compounds, further validating its effectiveness as a screening tool for identifying perovskite materials with distinct magnetic properties. Finally, SHapley Additive exPlanations (SHAP) analysis underscored the significant role of perovskite’s magnetization in magnetism. This study highlights ML’s potential for analyzing ABX<sub>3</sub> perovskites magnetism and provides a valuable approach to accelerating the discovery and design of novel ABX<sub>3</sub> perovskite magnetic materials.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"62 - 73"},"PeriodicalIF":2.7,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Low-temperature fabrication of thermomechanically enhanced aluminum titanate ceramics using silicon nitride as a sintering aid 以氮化硅为助烧剂低温制备热机械增强钛酸铝陶瓷
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-09-01 DOI: 10.1007/s10832-025-00425-w
Jun Sheng, Deqing Chen, Guang Li, Zhenhong Wu, Ruiming Yin, Pengfei Li
{"title":"Low-temperature fabrication of thermomechanically enhanced aluminum titanate ceramics using silicon nitride as a sintering aid","authors":"Jun Sheng,&nbsp;Deqing Chen,&nbsp;Guang Li,&nbsp;Zhenhong Wu,&nbsp;Ruiming Yin,&nbsp;Pengfei Li","doi":"10.1007/s10832-025-00425-w","DOIUrl":"10.1007/s10832-025-00425-w","url":null,"abstract":"<div><p>In this study, aluminum titanate (Al<sub>2</sub>TiO<sub>5</sub>) was synthesized via the solid-state reaction method using the Al<sub>2</sub>O<sub>3</sub>-TiO<sub>2</sub> system as raw materials with Si<sub>3</sub>N<sub>4</sub> employed as a sintering aid. The effects of the additive on the phase composition, microstructure, sintering behavior, and thermomechanical properties of the material were investigated. The experimental results indicate that the use of an optimal amount of additive facilitates the formation of the aluminum titanate ceramic matrix. The microstructure was characterized by a microcracked matrix and interlocked grains. The beneficial SiO<sub>2</sub> liquid phase, generated by the addition of Si<sub>3</sub>N<sub>4</sub>, was found to wet grain boundaries, promote particle rearrangement and mass transport, fill interparticle pores, and accelerate densification. Consequently, samples incorporating Si<sub>3</sub>N<sub>4</sub> exhibited both excellent densification performance and refined microstructure. Furthermore, a flexural strength of 72.73 MPa and a coefficient of thermal expansion as low as 0.424 × 10<sup>-6</sup> K<sup>-1</sup> (measured from 30 to 1200 °C) were attained for the sample sintered at 1450 °C. These properties demonstrate significant potential for refractory applications requiring high thermomechanical performance.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"48 - 61"},"PeriodicalIF":2.7,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach 采用TB-mBJ方法研究ACaI3 (A = Li和Na)钙钛矿的物理特性,用于下一代可再生能源器件
IF 2.7 4区 材料科学
Journal of Electroceramics Pub Date : 2025-08-16 DOI: 10.1007/s10832-025-00415-y
Abrar Nazir, Refka Ghodhbani, Ejaz Ahmad Khera, Mumtaz Manzoor, Sabirov Sardor, Abdulla Hayitov, Ramesh Sharma, Imed Boukhris
{"title":"Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach","authors":"Abrar Nazir,&nbsp;Refka Ghodhbani,&nbsp;Ejaz Ahmad Khera,&nbsp;Mumtaz Manzoor,&nbsp;Sabirov Sardor,&nbsp;Abdulla Hayitov,&nbsp;Ramesh Sharma,&nbsp;Imed Boukhris","doi":"10.1007/s10832-025-00415-y","DOIUrl":"10.1007/s10832-025-00415-y","url":null,"abstract":"<div><p>The goal of this work is to study the mechanical, structural, electronic, optical, and thermoelectric properties of lead-free cubic ACaI<sub>3</sub> (where A = Li and Na) perovskites for the first time. The goal is to explore their potential applications in renewable energy systems. To study the properties of the perovskites, we used first-principles calculations based on density functional theory and semi-classical Boltzmann transport theory, which were carried out using the WIEN2k code. Using the TB-mBJ approach, the electronic and optical characteristics were calculated. One of the most significant findings was that when Na replaced Li, the compound band gaps decreased. The compounds demonstrated ductile behavior alongside chemical, mechanical, and thermodynamic stability. The studied materials also have outstanding optical characteristics, such as high absorption coefficients, optical conductivity, and low optical reflectivity. The optical results indicate that these composites are appropriate for UV optoelectronic and allied applications. Both materials under examination exhibit p-type semiconducting characteristics, as indicated by positive values of the Seebeck coefficient. They are promising candidates for high-temperature thermoelectric devices because their calculated thermoelectric properties indicate a strong power factor, good electrical conductivity, and satisfactory figure of merit values.</p></div>","PeriodicalId":625,"journal":{"name":"Journal of Electroceramics","volume":"54 1","pages":"1 - 19"},"PeriodicalIF":2.7,"publicationDate":"2025-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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