Journal of Physics and Chemistry of Solids最新文献

{"title":"Enhancing SrZrS3 perovskite solar cells: A comprehensive SCAPS-1D analysis of inorganic transport layers","authors":"","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 SrZrS₃, 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 SrZrS₃-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":null,"pages":null},"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}

{"title":"Nano-MnOx prepared by redox method for toluene oxidation removal from air","authors":"","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_x 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_x 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_x catalysts for toluene molecules. The nano-MnO_x catalyst dominated by the MnO₂ 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":null,"pages":null},"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}

{"title":"First-principles study on impact of Mo doping on the formation enthalpy and electronic structure of Li2MgN2H2 material","authors":"","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 Li₂MgN₂H₂ 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 Li₂MgN₂H₂ material, it is more inclined to take up Mg lattice site at the 8c position. For the Li₂MgN₂H₂ 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 Li₂MgN₂H₂ 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":null,"pages":null},"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}

{"title":"First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications","authors":"","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 Rb₂NaInCl₆ and Rb₂NaTlCl₆ 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 Rb₂NaInCl₆ and Rb₂NaTlCl₆ structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ₁ (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb₂Na(In/Tl)Cl₆, 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 Rb₂NaTlCl₆ 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 Rb₂NaInCl₆. Moreover, our analysis of thermoelectric parameters revealed that Rb₂NaInCl₆ and Rb₂NaTlCl₆ have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb₂Na(In/Tl)Cl₆ are suitable for TE and optoelectronic usages.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"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}

{"title":"Catalytic degradation of Reactive Black 5 through peroxymonosulfate activation with Co organic frameworks combined with graphite oxide","authors":"","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⁻¹, 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⁻¹. The activation energy of the CoHHTP/GO/PMS/RBK5 system was calculated to be 14.34 kJ mol⁻¹. Meanwhile, radicals and nonradicals, including SO₄^·−, ·OH, ·O₂⁻, and ¹O₂, 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":null,"pages":null},"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}

{"title":"Photocatalytic reduction of nitroarene derivatives by impressive visible-light active Co3O4-QDs/Mn3O4 nanocomposite","authors":"","doi":"10.1016/j.jpcs.2024.112371","DOIUrl":"10.1016/j.jpcs.2024.112371","url":null,"abstract":"<div><div>A visible light active Co₃O₄-quantum dots (QDs)/Mn₃O₄ nanocomposite was successfully synthesized by a straightforward precipitation approach. Notably, the formation of Mn₃O₄ nanosheets in composite structure was evidenced by different physicochemical techniques especially transmission electron microscopy (TEM), energy dispersive X-ray (EDX) and N₂ sorption analyses, which indicated the uniform distribution of Co₃O₄-QDs with small size of around 5 nm on the surface of Mn₃O₄ nanosheets along with the enhancement of specific surface area for final composite. Also, the persistence of Co₃O₄-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 Co₃O₄-QDs/Mn₃O₄ nanocomposite, respectively, which consequently led to improved photocatalytic response in comparison with bare Co₃O₄-QDs and Mn₃O₄ 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 N₂H₄·H₂O 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":null,"pages":null},"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}

{"title":"A novel 0D/3D Z-Scheme heterojunction ZnS/MIL-88(A) with significantly boosted photocatalytic activity toward tetracycline","authors":"","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⁻¹) 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 ·O₂⁻ 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":null,"pages":null},"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}

{"title":"Praseodymium induced symmetry switching and electrochemical characteristics of LaCoO3 nanostructures","authors":"","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_1-<em>x</em>Pr_<em>x</em>CoO₃ (<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 LaCoO₃ 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>_<em>m</em> = 5.3865 Å, <em>b</em>_<em>m</em> = 5.4482 Å, <em>c</em>_<em>m</em> = 7.6365 Å, <em>β</em>_<em>m</em> = 89.010°, Z = 4, <em>I2/a</em>], respectively. The evidence for CoO₆ octahedra distortion in bulk LaCoO₃ is also gathered from the three distinct Raman active modes at 518, 646, and 688 cm⁻¹ 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>_2g electron to <em>e</em>_g level simultaneously for Co³⁺(3<em>d</em>⁶) 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 LaCoO₃ performed at a constant scan rate of 50 mVs⁻¹ 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 LaCoO₃ perovskites.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"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}

{"title":"THz optical response of Ba(Fe1−xNix)2As2 films analyzed within the three-band Eliashberg s±-wave model","authors":"","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":null,"pages":null},"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}

{"title":"Exploring 32 % efficiency of eco-friendly kusachiite-based solar cells: A numerical study","authors":"","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 (CuBi₂O₄) is used as an absorber layer, with NiO and SrTiO₃ serving as the hole transport material (HTM) and an electron transport layer (ETL), respectively. The KSCs, with a structure of FTO/SrTiO₃/CuBi₂O₄/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>_<em>oc</em>) of 1.31 V, a short-circuit current (<em>J</em>_<em>sc</em>) of 28.58 mA/cm², and a fill factor (FF) of 84.99 %.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"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}