Journal of Physics and Chemistry of Solids最新文献

{"title":"New Organic–Inorganic chloride (2-amino-4-methylpyridinium Hexachlorostannate): Crystal structure, BFDH morphology, and electrical conduction mechanism","authors":"Iheb Garoui ,&nbsp;Sondes Hajlaoui ,&nbsp;Mohamed Tliha ,&nbsp;Raja Naouari ,&nbsp;Saber Nasri ,&nbsp;Ali Ouasri ,&nbsp;Jérôme Lhoste ,&nbsp;Abderrazek Oueslati","doi":"10.1016/j.jpcs.2025.112840","DOIUrl":"10.1016/j.jpcs.2025.112840","url":null,"abstract":"<div><div>Zero-dimensional (0D) organic–inorganic metal halides have garnered widespread attention for their exceptional chemical tunability and promising potential in optoelectronic applications. In this work, a novel (0D) organic-inorganic hybrid compound, named bis-2-amino-4- methylpyridinium hexa-chlorostannate (denoted (2A4P)₂SnCl₆), was successfully synthesized via the slow evaporation method at room temperature. X-ray diffraction analysis of both single crystals and powder samples revealed a pure monoclinic structure with a P2₁/c space group. The Hirshfeld surfaces analysis indicates that H⋯Cl/Cl⋯H intercontact contributed significantly (68.2 %) to the (2A4P)₂SnCl₆ crystal packing. The crystal morphology is predicted from Laue (2/m) and space group (P2₁/c) symmetries of (2A4P)₂SnCl₆), which showed the screw axis (2₁) effect on the Importance morphology facets. The thermal stability was evaluated through DSC heating analysis, and TG measurements showed that the compound remains stable up to 470 K. In contrast, the electrical properties were investigated using complex impedance spectroscopy (CIS), revealing significant dependence on both frequency and temperature, indicating the presence of a relaxation phenomenon and semiconductor-like behavior. The activation energy for the studied compound is determined using Arrhenius's formula based on DC conductivity, which found to be 0.69 eV. The alternating current conductivity (<span><math><mrow><msub><mi>σ</mi><mtext>ac</mtext></msub></mrow></math></span>) follows Jonscher's power law. Fitting the <span><math><mrow><msub><mi>σ</mi><mtext>ac</mtext></msub></mrow></math></span> curves indicates that the dominant transport mechanism is the correlated barrier hopping CBH model. Overall, the research sheds light on the synthesis, crystal arrangement, and analysis of charge transfer mechanisms in this novel semiconductor, emphasizing its electronic potential.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112840"},"PeriodicalIF":4.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942468","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":"Understanding the role of the phase type, and microstructure during pH-dependent synthesis of BiVO4 in the photoreduction of Cr(VI)","authors":"Eduardo Aguilera-Ruiz ,&nbsp;Juan Felipe Montoya ,&nbsp;Jorge Vazquez-Arenas ,&nbsp;José Peral ,&nbsp;Patricia Zambrano-Robledo ,&nbsp;Josué Amílcar Aguilar Martínez ,&nbsp;Ulises Matías García-Pérez","doi":"10.1016/j.jpcs.2025.112836","DOIUrl":"10.1016/j.jpcs.2025.112836","url":null,"abstract":"<div><div>Bismuth vanadate nanopowders were obtained by co-precipitation at room temperature using Bi(NO₃)₃ and NH₄VO₃, as precursor salts. The effect of pH was comprehensively evaluated on the crystallization of the monoclinic scheelite-type (ms), and tetragonal zircon-type (tz) phases of BiVO₄. Preferential crystallizations of the tz-phase and ms-phase were observed at acid and basic pH-values, respectively. The mixture of two polymorphs influenced the morphological and optical properties of the materials compared with those of pristine powders. The photoactivity of the as-synthesized powders was evaluated during the photoreduction of Cr(VI) to Cr(III) under visible-light irradiation using formic acid (65 mM) as a hole scavenger in synthetically contaminated water (30 mg L⁻¹). The samples obtained at pH values between 4 and 8 succeeded in achieving complete reduction of Cr (VI) in less than an hour. Thus, the BiVO₄ phase-type in a monoclinic scheelite predominating mixture (pH 4 and 6) seems to be the most important structural factor accounting for the photoactivity towards Cr(VI) reduction, rather than the oxygen vacancy content or crystallite size.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112836"},"PeriodicalIF":4.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931519","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":"Construction of novel hybrid Z-scheme Agx/WO3@CdS decorated g-C3N4 heterojunction as composite photocatalyst for efficient degradation of organic dyes","authors":"Tarek A. Yousef ,&nbsp;Ahmed T. Mosleh ,&nbsp;M. Khairy ,&nbsp;Hela Ferjani ,&nbsp;Heba Y. Zahran ,&nbsp;V. Ganesh ,&nbsp;Samer H. Zyoud ,&nbsp;Elbadawy A. Kamoun ,&nbsp;Ibrahim S. Yahia","doi":"10.1016/j.jpcs.2025.112833","DOIUrl":"10.1016/j.jpcs.2025.112833","url":null,"abstract":"<div><div>Novel hybrid composite of <em>Z-scheme</em> of Ag_x/WO3@CdS decorated g-C₃N₄ heterojunction with adjusted morphology of Ag were facilely constructed <em>via</em> thermal-induced self-polymerization, then followed by sol-gel coprecipitation of Ag_x/WO₃@CdS decorated g-C₃N₄. The nanocomposites were characterized using instrumental characterizations, <em>e.g.</em>, XRD, SEM, energy-dispersive X-ray (EDX), HR-TEM with elemental mapping, FT-IR, Raman spectroscopy, and UV-DRS analyses. Results revealed that g-C₃N₄ and g-C₃N₄@WO₃@CdS NCs have better photocatalytic properties and stability. This observation was achieved through the addition of Ag to NCs. Under visible light irradiation, g-C₃N₄@1 %Ag/WO₃@CdS NCs outperformed the g-C₃N₄ sample in terms of photocatalytic activity, degrading 98.30 % (0.08539 min⁻¹) of <em>Fluorescein</em> (FS) and 95.36 % (0.0332 min⁻¹) of <em>Congo Red</em> (CR) at 50 and 70 min, respectively. Under the attack of active species like O₂^•− and ^•OH, the target pollutants can be oxidized deeply to harmless inorganic compounds.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112833"},"PeriodicalIF":4.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070353","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":"Corrigendum to “Local and extended atomic structure of strained polycrystalline In(1-x)Al(x)Sb alloys” [J. Phys. Chem. Solid 150 (2021) 109844]","authors":"Charles A. Bolzan ,&nbsp;Bernt Johannessen ,&nbsp;Zhibin Wu ,&nbsp;Raquel Giulian","doi":"10.1016/j.jpcs.2025.112650","DOIUrl":"10.1016/j.jpcs.2025.112650","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112650"},"PeriodicalIF":4.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069998","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":"Enhancement in performance of CuMnO2 anchored over rGO for water splitting","authors":"Muffarah Qasim ,&nbsp;Muhammad Shahrukh Atta ,&nbsp;Imen safra ,&nbsp;Jayanti Makasana ,&nbsp;M.M. Rekha ,&nbsp;G. Senthil Kumar ,&nbsp;Mohammed A. Al-Anber ,&nbsp;Sankar Narayan Das ,&nbsp;Rahul Chaudhary ,&nbsp;Abhinav Kumar ,&nbsp;Ankit D. Oza","doi":"10.1016/j.jpcs.2025.112838","DOIUrl":"10.1016/j.jpcs.2025.112838","url":null,"abstract":"<div><div>Now, the global energy demand increases and scientist are continuously trying to find renewable resources for energy production. Electrochemical water splitting known as an efficient and economical friendly method to fulfil global energy demands. In water splitting catalyst play crucial role. This study presents the synthesis of CuMnO₂ electrocatalyst, that is generated via hydrothermal method. The successful fabrication of generated nanohybrid were done by XRD, BET, SEM and EDS which confirmed high crystallinity, surface area, better morphology and purity. The electrocatalytic performance of fabricated composite was checked in basic (1 M KOH) which confirmed lower Tafel slope (43 mV dec⁻¹) and reduced overpotential (η) of 254 mV at 10 mA cm⁻² current density (j). Additionally, the CuMnO₂/rGO composite exhibits an elevated active surface area of 3670 cm² and lower resistance (1.04 Ω). Moreover, rGO provide higher surface area to catch more electrons for the enhancement in specific electrical conductivity for OER. Eventually, the synergistic interaction of CuMnO₂ and rGO enhances the stability and electrical conductivity of the composite by providing an electron transmission pathway and structural integrity. Therefore, the above stated results shows that synthesized composite exhibited remarkable efficacy in OER process.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112838"},"PeriodicalIF":4.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070352","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":"Enhanced charge transfer and stability in heterojunction perovskite solar cells with optimized Se/CuSe multi-layer hole transport layer using physical vapor deposition technique","authors":"Hannah C. Bennett ,&nbsp;Tamilarasi R. ,&nbsp;Magesh R. ,&nbsp;Nandhakumar R. ,&nbsp;Narmatha Ganesan ,&nbsp;Jeba Beula R. ,&nbsp;Abiram A. ,&nbsp;Sabareesh K.P. Velu","doi":"10.1016/j.jpcs.2025.112835","DOIUrl":"10.1016/j.jpcs.2025.112835","url":null,"abstract":"<div><div>A multi-layered hole transport layer (ML-HTL) composed of two chalcogenide thin films, Selenium (Se) and Copper Selenide (CuSe), is fabricated via the physical vapor deposition (PVD) technique as an economical substitute for the expensive Spiro-OMeTAD layer in heterojunction perovskite solar cells (HJPSC). The HTL of Se and CuSe thin films are alternately deposited to achieve a composite thickness totalling 150 nm by optimizing the individual layer thicknesses, yielding three distinct multi-layered Se/CuSe/Se thin film configurations: 30/60/30, 50/50/50, and 40/70/40 nm, respectively. Scanning electron microscopy (SEM) reveals its nanofibrous morphology with enhanced surface area, corroborating the reinforcement to enhance charge transfer and diminish recombination. Both Se and CuSe operate as p-type semiconductors exhibiting opto-electronic properties that encompass a work function alignment with the MAPbI₃ perovskite layer, in addition to their superior charge transfer characteristics. Consequently, the HJPSC device with an active area of 0.5 cm² utilizing an optimized multi-layered HTL structure achieves a maximum efficiency of 7.04 % and an outstanding fill factor of 70.4 % along with the open-circuit voltage (V_oc) of 1V and short circuit current (J_sc) measuring 9.9 mA/cm⁻². The optimized interface between the Se/CuSe layers and the perovskite absorber significantly minimizes charge recombination, leading to higher V_oc and overall device performance. All the fabricated devices set out an adequate stability up to 8 h after exposure to AM 1.5G of solar stimulation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112835"},"PeriodicalIF":4.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923886","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":"Preparation of NiCo-LDH composite materials derived from NiCo-MOF by alkaline etching for high performance supercapacitor","authors":"Yazhou Liu ,&nbsp;Jingwen Hu ,&nbsp;Qiyong Zhu ,&nbsp;Ping Yang ,&nbsp;Yao Jiang ,&nbsp;Xuezhi Zhang ,&nbsp;Siying Wu","doi":"10.1016/j.jpcs.2025.112834","DOIUrl":"10.1016/j.jpcs.2025.112834","url":null,"abstract":"<div><div>An innovative preparation approach was utilized to prepare bimetallic nanohybrid arrays of NiCo-LDH onto nickel foam through a hydrothermal technique. Then, 2,5-Dihydroxyterephthalic acid ligands were engaged to synthesize NiCo-MOF via a solvothermal method. Subsequently, an alkaline etching-induced technique transformed the bimetallic MOF back into LDH (designated as Et–NiCo-LDH), yielding a bimetallic hydroxide characterized by a denser nanohybrid array and a more abundant pore structure, thereby demonstrating exceptional specific capacitance. The resultant material exhibited a remarkable specific capacitance of 22.39 F cm⁻² at a current density of 2 mA cm⁻² (about 1194.16 F g⁻¹ at 1 A g⁻¹.The loading capacity is 12 mg per square centimeter). After enduring 5000 galvanostatic charge-discharge cycles at a current density of 15 mA cm⁻², the material maintained 83.6 % of its initial capacity. Furthermore, when assembled into an asymmetric supercapacitor device with the as-synthesized Et–NiCo-LDH@NF composites serving as the positive electrode and activated carbon (AC) as the negative electrode, the device demonstrated an energy density of 671.42 Wh m⁻² and a power density of 1399.99 W m⁻². Additionally, at a mass loading of 1 A g⁻¹, the energy density and power density were recorded as 45.04 Wh kg⁻¹ and 350.37 W kg⁻¹, respectively, with a mass loading of 12 mg cm⁻². A capacity retention rate of 85.6 % was achieved after 5000 cycles. This study offers a straightforward method for producing uniform and dense bimetallic nanohybrid arrays tailored for applications in the capacitor field.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112834"},"PeriodicalIF":4.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917301","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":"Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications","authors":"Nazia Iram ,&nbsp;Ramesh Sharma ,&nbsp;Javed Ahmad ,&nbsp;Saba Khalid ,&nbsp;Meznah M. Alanazi","doi":"10.1016/j.jpcs.2025.112829","DOIUrl":"10.1016/j.jpcs.2025.112829","url":null,"abstract":"<div><div>In this work, the structural, mechanical, optoelectronic, and thermoelectric properties of RhHfX (X = P, As) Half-Heusler compounds were systematically analyzed using density functional theory within the FP-LAPW framework, along with Boltzmann transport calculations as implemented in the WIEN2k code. These semiconductors' structural stability was shown by the cohesive energy and formation enthalpy. With a B/G ratio &gt;1.75, the results showed that RhHfX confirmed mechanical stability with significant anisotropy and revealed the ductile character. RhHfP/As is identified as a direct-bandgap semiconductor with a narrow bandgap gap of 1.038/0.596 eV within TB-mBJ. Optical analysis suggests strong photocatalytic capabilities, demonstrated by significant absorption in the visible light range. At room temperature, highest Seebeck coefficient measured for RhHfAs is 244 μV/K. According to the study, RhHfX (X = P, As) has encouraging potential uses in the optoelectronic and thermoelectric domains.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112829"},"PeriodicalIF":4.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071461","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":"Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory","authors":"Sana Ullah,&nbsp;Muhammad Shafiullah","doi":"10.1016/j.jpcs.2025.112831","DOIUrl":"10.1016/j.jpcs.2025.112831","url":null,"abstract":"<div><div>Metal halide perovskites (MHPs) are promising candidates for optoelectronic applications, but enhancing their optical performance remains a significant challenge. In this study, we investigate the structural, electronic, dynamic, and optical properties of orthorhombic ZnInF₃ under hydrostatic pressure using first-principles calculations. Our results demonstrate that increasing pressure leads to a substantial reduction in interatomic distances and unit cell dimensions while preserving thermodynamic stability. Notably, the electronic band gap decreases significantly from 2.676 eV to 1.410 eV at 200 GPa, thereby enhancing electron excitation and charge transport. Concurrently, pressure improves key optical properties, including the static dielectric constant, reflectivity, refractive index, absorption, and conductivity across the spectrum. These enhancements collectively indicate that ZnInF₃ is a highly tunable and stable material with strong potential for next-generation, non-toxic solar cell applications. Our findings contribute to the design of advanced optoelectronic materials and support future innovations in sustainable energy technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112831"},"PeriodicalIF":4.3,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923887","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":"Boosting the performances of Mg3SbBr3-Based perovskite solar cell with machine learning analysis over 27 % utilizing effective transport layers","authors":"Agnita Sikder Mugdho ,&nbsp;Avijit Ghosh ,&nbsp;Asadul Islam Shimul ,&nbsp;Huriyyah A. Alturaifi ,&nbsp;Nasser S. Awwad","doi":"10.1016/j.jpcs.2025.112828","DOIUrl":"10.1016/j.jpcs.2025.112828","url":null,"abstract":"<div><div>Inorganic A₃BX₃ perovskites, characterized by their remarkable semiconducting properties, have garnered considerable interest in the field of solar cell research. The present study involves evaluating the efficiency of innovative Mg₃SbBr₃ absorber-based solar cells by examining the effect of various electron transport layers (ETLs), such as SnS₂, and In₂S₃. The analysis of Al/FTO/ETL(SnS₂/In₂S₃)/Mg₃SbBr₃/Ni solar cells was carried out using SCAPS-1D simulation software. To maximize performance, essential aspects such as thickness variation, doping density, interface defect, defect density, and operating temperature were thoroughly examined. Solar cell architectures attain power conversion efficiencies (PCE) of 27.59 %, and 23.12 % using SnS₂, and In₂S₃ ETL layers, respectively. The corresponding open-circuit voltages (V_OC) are 0.6786 V, and 0.6250 V, while the short-circuit current densities (J_SC) are 48.674 mA/cm², and 48.666 mA/cm². The fill factors (FF) are 83.52 %, and 76.03 %, respectively. A machine learning (ML) model was subsequently created in order to forecast the solar cells' performance metrics. With an accuracy rate of around 97.75 %, ML predicted the performance matrix of the best optimal solar cell under investigation. These results demonstrate SnS₂ ETL's potential for Mg₃SbBr₃-based photovoltaic applications with outstanding performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112828"},"PeriodicalIF":4.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907741","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}