Journal of Physics and Chemistry of Solids最新文献

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Enhancing SrZrS3 perovskite solar cells: A comprehensive SCAPS-1D analysis of inorganic transport layers 增强 SrZrS3 包晶太阳能电池:无机传输层的 SCAPS-1D 综合分析
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-09 DOI: 10.1016/j.jpcs.2024.112378
Satyajeet Kumar , Likhita Allam , Soumya Bharadwaj, Biswajit Barman
{"title":"Enhancing SrZrS3 perovskite solar cells: A comprehensive SCAPS-1D analysis of inorganic transport layers","authors":"Satyajeet Kumar ,&nbsp;Likhita Allam ,&nbsp;Soumya Bharadwaj,&nbsp;Biswajit Barman","doi":"10.1016/j.jpcs.2024.112378","DOIUrl":"10.1016/j.jpcs.2024.112378","url":null,"abstract":"<div><div>In the quest for sustainable energy, perovskite solar cells have emerged as promising candidates due to their high power conversion efficiencies and excellent optoelectronic properties. This study focuses on SrZrS<sub>3</sub>, a lead-free chalcogenide perovskite, and its integration with various inorganic transport layers for enhanced photovoltaic performance. Using SCAPS-1D simulation software, the effects of different electron transport layers (ETLs) and hole transport layers (HTLs) on device efficiency were systematically explored. The device with a-Si:H as the HTL and ZnS as the ETL (<em>aSi-3</em>) shows the highest efficiency of 20.01 % resulting from better energy band alignment and reduced recombination losses. This study highlights the importance of optimizing transport layers for enhancing SrZrS<sub>3</sub>-based solar cells, offering insights for developing high-performance, lead-free perovskite solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112378"},"PeriodicalIF":4.3,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427028","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
Nano-MnOx prepared by redox method for toluene oxidation removal from air 氧化还原法制备的纳米氧化锰用于去除空气中的甲苯氧化物
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-09 DOI: 10.1016/j.jpcs.2024.112379
Chunmei Fan , Shuang Chen , Jia Zeng , Hongmei Xie , Ling Chen , Ping Ouyang , Guilin Zhou
{"title":"Nano-MnOx prepared by redox method for toluene oxidation removal from air","authors":"Chunmei Fan ,&nbsp;Shuang Chen ,&nbsp;Jia Zeng ,&nbsp;Hongmei Xie ,&nbsp;Ling Chen ,&nbsp;Ping Ouyang ,&nbsp;Guilin Zhou","doi":"10.1016/j.jpcs.2024.112379","DOIUrl":"10.1016/j.jpcs.2024.112379","url":null,"abstract":"<div><div>Catalytic oxidation is an efficient VOCs removal technology with great potential and development advantages. The key to the oxidative elimination of VOCs lies in the development and application of the catalyst with high efficiency. In this work, the nano-MnO<sub>x</sub> catalysts were prepared by redox method and the catalytic oxidation performance of toluene was studied. The calcination temperature could effectively change the surface chemical composition and the nano-MnO<sub>x</sub> catalyst structures, which could effectively regulate the number of active centers on the catalyst surface to improve the adsorption, activation, and oxidation ability of the nano-MnO<sub>x</sub> catalysts for toluene molecules. The nano-MnO<sub>x</sub> catalyst dominated by the MnO<sub>2</sub> phase, which was prepared at the calcination temperature of 400 °C, had a high specific surface area, developed porosity, abundant reactive oxygen species, and oxygen vacancies. The structural characteristics are conducive to the adsorption, activation, and oxidation of toluene molecules, and thus exhibited excellent toluene catalytic oxidation activity. At the reaction temperature of 140 °C, the toluene oxidation conversion was as high as 99.4 %, and the toluene conversion remained above 96.6 % after experiencing a 690 min stability test.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112379"},"PeriodicalIF":4.3,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427035","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
First-principles study on impact of Mo doping on the formation enthalpy and electronic structure of Li2MgN2H2 material 掺杂钼对 Li2MgN2H2 材料形成焓和电子结构影响的第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-08 DOI: 10.1016/j.jpcs.2024.112374
Minyan Yan, He Zhang, Changwei Gong, Mingang Zhang, Qianru Gao
{"title":"First-principles study on impact of Mo doping on the formation enthalpy and electronic structure of Li2MgN2H2 material","authors":"Minyan Yan,&nbsp;He Zhang,&nbsp;Changwei Gong,&nbsp;Mingang Zhang,&nbsp;Qianru Gao","doi":"10.1016/j.jpcs.2024.112374","DOIUrl":"10.1016/j.jpcs.2024.112374","url":null,"abstract":"<div><div>The influence of Mo doping on the formation enthalpy and electronic structure of Li<sub>2</sub>MgN<sub>2</sub>H<sub>2</sub> material, as well as the specific improvement mechanism of its hydrogen storage properties, were investigated by employing the first-principles calculation method. The calculation results exhibit that when Mo is doped into the Li<sub>2</sub>MgN<sub>2</sub>H<sub>2</sub> material, it is more inclined to take up Mg lattice site at the 8c position. For the Li<sub>2</sub>MgN<sub>2</sub>H<sub>2</sub> material, Mo doping can effectively reduce its formation enthalpy by ca. 91.16 kJ/mol, thus resulting in the reduction of its structural stability. Moreover, when the Li<sub>2</sub>MgN<sub>2</sub>H<sub>2</sub> material is doped with Mo, its cell volume increases, and its band gap narrows obviously. Meanwhile, the strong force between Mo and N causes the bond strengths of N–H and Li–N to weaken significantly. The aforementioned factors are beneficial to the improvement of its hydrogen sorption kinetics. This work aims to provide theoretical guidance for further development of new efficient catalysts to promote the Li–Mg–N–H material's application.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112374"},"PeriodicalIF":4.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438253","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
First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications 用于能量收集应用的 Rb2NaXCl6(X = In、Tl)化合物的第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-08 DOI: 10.1016/j.jpcs.2024.112375
Ayesha Masoud , Sidra Sarfraz , Muhammad Yaseen , Shatha A. Aldaghfag , Mudassir Ishfaq , Abdulaziz A. Alshihri , Umer Younis
{"title":"First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications","authors":"Ayesha Masoud ,&nbsp;Sidra Sarfraz ,&nbsp;Muhammad Yaseen ,&nbsp;Shatha A. Aldaghfag ,&nbsp;Mudassir Ishfaq ,&nbsp;Abdulaziz A. Alshihri ,&nbsp;Umer Younis","doi":"10.1016/j.jpcs.2024.112375","DOIUrl":"10.1016/j.jpcs.2024.112375","url":null,"abstract":"<div><div>Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ<sub>1</sub> (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub>, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb<sub>2</sub>NaTlCl<sub>6</sub> and 2632.08 <span><math><mrow><msup><mi>Ω</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mtext>cm</mtext><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> (at 7.4 eV) for Rb<sub>2</sub>NaInCl<sub>6</sub>. Moreover, our analysis of thermoelectric parameters revealed that Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub> are suitable for TE and optoelectronic usages.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112375"},"PeriodicalIF":4.3,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427029","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
Catalytic degradation of Reactive Black 5 through peroxymonosulfate activation with Co organic frameworks combined with graphite oxide 用结合氧化石墨的 Co 有机框架通过过一硫酸盐活化催化降解活性黑 5
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-05 DOI: 10.1016/j.jpcs.2024.112373
Qian Zhang , Ruo Yu Yin , Zhi Huang , Yan-ying Liu , Jun-ming Hong
{"title":"Catalytic degradation of Reactive Black 5 through peroxymonosulfate activation with Co organic frameworks combined with graphite oxide","authors":"Qian Zhang ,&nbsp;Ruo Yu Yin ,&nbsp;Zhi Huang ,&nbsp;Yan-ying Liu ,&nbsp;Jun-ming Hong","doi":"10.1016/j.jpcs.2024.112373","DOIUrl":"10.1016/j.jpcs.2024.112373","url":null,"abstract":"<div><div>The development of high-efficiency catalysts for peroxymonosulfate (PMS) activation is critical for pollutant treatment in environmental applications. In this research, a Co organic framework (CoHHTP) combined with graphene oxide (GO) (CoHHTP/GO) with a 2D structure was prepared for PMS activation to treat the azo dye Reactive Black 5 (RBK5). The combination of CoHHTP and GO via oxygen groups resulted in the high activity of CoHHTP/GO, and almost 100 % performance was achieved within 30 min under various pH, temperature, PMS loading, and catalyst loading conditions. The maximum RBK5 removal efficiency was obtained with a catalyst loading of 3.0 g L<sup>−1</sup>, PMS loading of 0.5 mM, temperature of 25 °C, and pH of 6 with a pseudo-first-order kinetics k value of 0.1903 min<sup>−1</sup>. The activation energy of the CoHHTP/GO/PMS/RBK5 system was calculated to be 14.34 kJ mol<sup>−1</sup>. Meanwhile, radicals and nonradicals, including SO<sub>4</sub><sup>·−</sup>, ·OH, ·O<sub>2</sub><sup>−</sup>, and <sup>1</sup>O<sub>2</sub>, were proven to be generated and involved in RBK5 degradation. Moreover, RBK5 degradation pathways were identified through experimental research and density functional theory calculation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112373"},"PeriodicalIF":4.3,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427026","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
Photocatalytic reduction of nitroarene derivatives by impressive visible-light active Co3O4-QDs/Mn3O4 nanocomposite 令人印象深刻的可见光活性 Co3O4-QDs/Mn3O4 纳米复合材料对硝基炔衍生物的光催化还原作用
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-03 DOI: 10.1016/j.jpcs.2024.112371
Melika Okhovatkar, Majid Masteri-Farahani, Mahsa Niakan, Mahdiyeh-Sadat Hosseini
{"title":"Photocatalytic reduction of nitroarene derivatives by impressive visible-light active Co3O4-QDs/Mn3O4 nanocomposite","authors":"Melika Okhovatkar,&nbsp;Majid Masteri-Farahani,&nbsp;Mahsa Niakan,&nbsp;Mahdiyeh-Sadat Hosseini","doi":"10.1016/j.jpcs.2024.112371","DOIUrl":"10.1016/j.jpcs.2024.112371","url":null,"abstract":"<div><div>A visible light active Co<sub>3</sub>O<sub>4</sub>-quantum dots (QDs)/Mn<sub>3</sub>O<sub>4</sub> nanocomposite was successfully synthesized by a straightforward precipitation approach. Notably, the formation of Mn<sub>3</sub>O<sub>4</sub> nanosheets in composite structure was evidenced by different physicochemical techniques especially transmission electron microscopy (TEM), energy dispersive X-ray (EDX) and N<sub>2</sub> sorption analyses, which indicated the uniform distribution of Co<sub>3</sub>O<sub>4</sub>-QDs with small size of around 5 nm on the surface of Mn<sub>3</sub>O<sub>4</sub> nanosheets along with the enhancement of specific surface area for final composite. Also, the persistence of Co<sub>3</sub>O<sub>4</sub>-QDs during nanocomposite synthesis was analyzed by X-ray diffraction (XRD), FT-IR and TEM techniques. The diffuse reflectance UV–Vis and electrochemical impedance spectroscopies revealed the reduction of band gap energy and enhanced charge separation efficiency for Co<sub>3</sub>O<sub>4</sub>-QDs/Mn<sub>3</sub>O<sub>4</sub> nanocomposite, respectively, which consequently led to improved photocatalytic response in comparison with bare Co<sub>3</sub>O<sub>4</sub>-QDs and Mn<sub>3</sub>O<sub>4</sub> nanosheets. The as-prepared nanocomposite exhibited excellent photocatalytic activity in the reduction of a wide range of substituted nitroarenes with the yields of higher than 80 % relative to the corresponding arylamines, using N<sub>2</sub>H<sub>4</sub>·H<sub>2</sub>O as the hydrogen source and ethanol as green solvent at 25 °C and ambient pressure under visible light illumination. The synergistic effect could improve the production of active hydrogen atoms, therefore, the reasons for this transformation over the prepared nanocomposite under benign conditions are fully discussed. Furthermore, the nanocomposite could be easily recycled without decay in photocatalytic activity for at least five successive cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112371"},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427027","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
A novel 0D/3D Z-Scheme heterojunction ZnS/MIL-88(A) with significantly boosted photocatalytic activity toward tetracycline 一种新型 0D/3D Z-Scheme 异质结 ZnS/MIL-88(A),可显著提高对四环素的光催化活性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-03 DOI: 10.1016/j.jpcs.2024.112372
Na Li, Ji Hua , Fangyan Chen, Wenqian Sun, Yubin Tang
{"title":"A novel 0D/3D Z-Scheme heterojunction ZnS/MIL-88(A) with significantly boosted photocatalytic activity toward tetracycline","authors":"Na Li,&nbsp;Ji Hua ,&nbsp;Fangyan Chen,&nbsp;Wenqian Sun,&nbsp;Yubin Tang","doi":"10.1016/j.jpcs.2024.112372","DOIUrl":"10.1016/j.jpcs.2024.112372","url":null,"abstract":"<div><div>Coupling two different photocatalytic materials to construct a heterojunction is a preferable strategy for obtaining the composite photocatalyst with high activity. Herein, a novel 0D/3D Z-scheme heterostructure ZnS/MIL-88(A) was constructed by anchoring 0D ZnS nanoparticles on the surface of the 3D MIL-88(A). The prepared ZnS/MIL-88(A) was characterized by using FT-IR, XRD, SEM, UV–vis and XPS. The photodegradation of tetracycline (TC) was conducted under the irradiation of visible light to evaluate the photocatalytic performance of ZnS/MIL-88(A). The creation of the Z-scheme heterostructure between ZnS and MIL-88(A) enables ZnS/MIL-88(A) to exhibit excellent visible-light absorption ability and dramatically boost separation and transfer of the photo-induced charge carriers. Compared with MIL-88(A), ZnS/MIL-88(A) shows prominently enhanced photocatalytic activity toward tetracycline, achieving a TC degradation rate of 94 %. The highest photodegradation rate constant (0.02083 min<sup>−1</sup>) of TC by ZnS/MIL-88(A) is 7.77 and 12.33 folds as large as those by MIL-88(A) and ZnS, respectively. After five cycles of reuse, ZnS/MIL-88(A) shows only a slightly decreased TC removal rate, presenting excellent photo-stability. Furthermore, the Z-scheme interfacial charge migration mode and the photocatalytic mechanism of ZnS/MIL-88(A) were discussed according to the band position as well as the identification result of the active species. The radicals ·O<sub>2</sub><sup>−</sup> and ·OH generated in photocatalysis serve as major reactive species to decompose TC. This work provides a new way for designing efficient composite photocatalysts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112372"},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427083","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
Praseodymium induced symmetry switching and electrochemical characteristics of LaCoO3 nanostructures 镨诱导的 LaCoO3 纳米结构的对称转换和电化学特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-03 DOI: 10.1016/j.jpcs.2024.112366
Priyanka Tiwari , Deepti Gangwar , Jayjit Kumar Dey , Fernando Igoa Saldaña , Jitendra Kumar , Subhash Thota
{"title":"Praseodymium induced symmetry switching and electrochemical characteristics of LaCoO3 nanostructures","authors":"Priyanka Tiwari ,&nbsp;Deepti Gangwar ,&nbsp;Jayjit Kumar Dey ,&nbsp;Fernando Igoa Saldaña ,&nbsp;Jitendra Kumar ,&nbsp;Subhash Thota","doi":"10.1016/j.jpcs.2024.112366","DOIUrl":"10.1016/j.jpcs.2024.112366","url":null,"abstract":"<div><div>A comparative study of the crystal structures and electrochemical characteristics of bulk and nanoscale La<sub>1-<em>x</em></sub>Pr<sub><em>x</em></sub>CoO<sub>3</sub> (<em>x</em> = 0, 0.3 and 0.6) perovskites is made using synchrotron <em>x</em>-ray diffraction, cyclic voltammetry, and galvanostatic charge/discharge methods. It is shown that the sol-gel synthesized nano structures and bulk LaCoO<sub>3</sub> exhibit different crystal structures, viz., rhombohedral [<em>a</em> = <em>b</em> = 5.4401 Å, <em>c</em> = 13.134 Å (on hexagonal axes), <em>Z</em> = 6, <em>R</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>c</em>] and monoclinic [<em>a</em><sub><em>m</em></sub> = 5.3865 Å, <em>b</em><sub><em>m</em></sub> = 5.4482 Å, <em>c</em><sub><em>m</em></sub> = 7.6365 Å, <em>β</em><sub><em>m</em></sub> = 89.010°, Z = 4, <em>I2/a</em>], respectively. The evidence for CoO<sub>6</sub> octahedra distortion in bulk LaCoO<sub>3</sub> is also gathered from the three distinct Raman active modes at 518, 646, and 688 cm<sup>−1</sup> emerging due to the Jahn-Teller effect, which, in-turn, reduces the crystal symmetry for achieving structure stabilization. This amounts to changes in Co–O bond lengths and Co–<em>O</em>–Co bond angles with promotion of <em>t</em><sub>2g</sub> electron to <em>e</em><sub>g</sub> level simultaneously for Co<sup>3+</sup>(3<em>d</em><sup>6</sup>) to attain an intermediate spin state (<em>S</em> = 1) or higher. However, Pr-insertion induces phase transition to orthorhombic in both but with space group <em>Pnma</em> in nanostructures and equivalent <em>Pbnm</em> in bulk. The substitution effect on the specific capacitance (C) is opposite in nature, <em>i.e</em>., while ‘C’ decreases from 149 to 12 F/g in nano structures, it increases from 0.4 to 4 F/g in bulk with increase in Pr-content from <em>x=</em>0 to 0.6. A galvanostatic charge-discharge test of pristine nano LaCoO<sub>3</sub> performed at a constant scan rate of 50 mVs<sup>−1</sup> reveals electrode electrochemical stability by retaining 96 % of specific capacitance ∼82.5 F/g for 2000 cycles at least. The variation in the crystal structure and bond length and/or angle plays a key role in controlling the electrochemical performance of Pr-substituted LaCoO<sub>3</sub> perovskites.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112366"},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538709","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
THz optical response of Ba(Fe1−xNix)2As2 films analyzed within the three-band Eliashberg s±-wave model 在三波段埃利亚斯伯格s±波模型中分析Ba(Fe1-xNix)2As2薄膜的太赫兹光学响应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-03 DOI: 10.1016/j.jpcs.2024.112364
Yurii A. Aleshchenko , Andrey V. Muratov , Elena S. Zhukova , Lenar S. Kadyrov , Boris P. Gorshunov , Giovanni A. Ummarino , Ilya A. Shipulin
{"title":"THz optical response of Ba(Fe1−xNix)2As2 films analyzed within the three-band Eliashberg s±-wave model","authors":"Yurii A. Aleshchenko ,&nbsp;Andrey V. Muratov ,&nbsp;Elena S. Zhukova ,&nbsp;Lenar S. Kadyrov ,&nbsp;Boris P. Gorshunov ,&nbsp;Giovanni A. Ummarino ,&nbsp;Ilya A. Shipulin","doi":"10.1016/j.jpcs.2024.112364","DOIUrl":"10.1016/j.jpcs.2024.112364","url":null,"abstract":"<div><div>The uncertainty of the nature of the normal state and superconducting condensate of unconventional superconductors continues to stimulate considerable speculation about the mechanism of superconductivity in these materials. Of particular interest are the type of symmetry of the order parameter and the basic electronic characteristics of the superconducting and normal states. We report the derivation of temperature dependences of the superconducting condensate plasma frequency, superfluid density, and London penetration depth by measuring terahertz spectra of conductivity and dielectric permittivity of the Ba(Fe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>As<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> thin films with different Ni concentrations. A comprehensive analysis of the experimental data was performed in the framework of the simple three-band Eliashberg model under the assumption that the superconducting coupling mechanism is mediated by antiferromagnetic spin fluctuations. The results of independent experiments support the choice of model parameters. Based on calculations of the temperature dependences of superconducting gaps, we may conclude that the obtained results are compatible with the scenario, in which Ba(Fe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Ni<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>As<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> is a multiband superconductor with s<span><math><msub><mrow></mrow><mrow><mo>±</mo></mrow></msub></math></span>-wave pairing symmetry.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112364"},"PeriodicalIF":4.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427032","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
Exploring 32 % efficiency of eco-friendly kusachiite-based solar cells: A numerical study 探索环保型草晶岩太阳能电池 32% 的效率:数值研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-10-01 DOI: 10.1016/j.jpcs.2024.112369
Sumit Choudhary , Rahutosh Ranjan , Manish Nath Tripathi , Neelabh Srivastava , Arvind Kumar Sharma , Masamichi Yoshimura , Li Chang , Rajanish N. Tiwari
{"title":"Exploring 32 % efficiency of eco-friendly kusachiite-based solar cells: A numerical study","authors":"Sumit Choudhary ,&nbsp;Rahutosh Ranjan ,&nbsp;Manish Nath Tripathi ,&nbsp;Neelabh Srivastava ,&nbsp;Arvind Kumar Sharma ,&nbsp;Masamichi Yoshimura ,&nbsp;Li Chang ,&nbsp;Rajanish N. Tiwari","doi":"10.1016/j.jpcs.2024.112369","DOIUrl":"10.1016/j.jpcs.2024.112369","url":null,"abstract":"<div><div>Recently, solar cells have appeared as a promising solution to meet the increasing energy demand. However, their large-scale commercial use is limited by issues such as toxicity (Cd, Pb, etc), high manufacturing costs, lower stability, and low efficiency. In this perspective, kusachiite solar cells (KSCs) are environmentally friendly, long-term stable, and easy to manufacture. Thus, in this work, kusachiite (CuBi<sub>2</sub>O<sub>4</sub>) is used as an absorber layer, with NiO and SrTiO<sub>3</sub> serving as the hole transport material (HTM) and an electron transport layer (ETL), respectively. The KSCs, with a structure of FTO/SrTiO<sub>3</sub>/CuBi<sub>2</sub>O<sub>4</sub>/NiO/Au, are numerically simulated. Maximum power conversion efficiency is achieved by optimizing several photovoltaic parameters, such as the thickness and doping density of the ETL, absorber, and HTM. The optimized thicknesses for the HTL, absorber layer, and ETL are 1.5 μm, 2.28 μm, and 0.02 μm, respectively. The designed KSCs exhibit an efficiency eta (η) of 31.89 %, an open-circuit voltage (<em>V</em><sub><em>oc</em></sub>) of 1.31 V, a short-circuit current (<em>J</em><sub><em>sc</em></sub>) of 28.58 mA/cm<sup>2</sup>, and a fill factor (FF) of 84.99 %.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112369"},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427081","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
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