Materials Chemistry and Physics最新文献

{"title":"Tuning of band gap, spin reorientation transition along with unusual coercivity in CeCr1-xFexO3 (0.2 ≤ x ≤0.5) perovskite nanoparticles","authors":"Manish Yadav,&nbsp;Lekshmi S. Kumar,&nbsp;Gaurav C. Pandey,&nbsp;Chandana Rath","doi":"10.1016/j.matchemphys.2025.130602","DOIUrl":"10.1016/j.matchemphys.2025.130602","url":null,"abstract":"<div><div>Here, we have investigated structural, optical and magnetic properties of CeCr_1-<em>x</em>Fe_<em>x</em>O₃ (0.2 ≤ <em>x</em> ≤ 0.5) nanoparticles synthesized through combustion technique. Structural parameters determined from refinement shows that with increase in <em>x</em> from 0.2 to 0.5, both lattice parameters and volume increase. In addition to Fe³⁺ and Cr³⁺, we observe Fe²⁺ and Cr⁶⁺ from XPS (X-ray photoelectron spectroscopy) spectra and the concentration of Fe²⁺ increases more than that of Cr⁶⁺, showing an increase in lattice parameters. Band gap varies from 2.56 to 1.15 eV with increasing <em>x</em> from 0.2 to 0.5 which is ascribed to an increase in the ratio of Fe²⁺ to Fe³⁺ along with the increase in particle size. Surprisingly, the spin reorientation temperature, <em>T</em>_SR increases from 62 K to 138 K with increase in <em>x</em> from 0.2 to 0.5 respectively. The increase in <em>T</em>_SR is attributed to the enhanced Ce³⁺-Fe³⁺ interaction at the expense of Ce³⁺-Cr³⁺ interaction. Besides, an anomalous increase in <em>H</em>_C has been observed at the vicinity of <em>T</em>_SR irrespective of composition. With increasing <em>x</em>, the increase in Fe²⁺ concentration introduces double exchange interaction (Cr³⁺/Fe³⁺-Fe²⁺) and results in transition from complex antiferromagnetic (AFM) behavior to ferromagnetic (FM) one when <em>x</em> = 0.5. The enhancement in <em>T</em>_SR along with tunable coercivity make these materials a potential candidate for spintronics, and magnetic switching devices.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130602"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529633","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":"Effect of applied voltage on surface properties of electrophoretic hybrid ZnO/HAp/PMEA coated stainless steel 316L","authors":"Mohanram Murugan,&nbsp;Jayakrishna Kandasamy,&nbsp;S. Arulvel","doi":"10.1016/j.matchemphys.2025.130604","DOIUrl":"10.1016/j.matchemphys.2025.130604","url":null,"abstract":"<div><div>During electrophoretic deposition (EPD), the deposition rate is crucial for preventing particle aggregation, which can lead to uneven distribution of nanoparticles on the SS316L surface. In this study, the deposition rate was optimized by analyzing the physical and surface properties of ZHP (ZnO (Zinc Oxide)/HAp (Hydroxyapatite)/PMEA (Polymethoxyethylacrylate)) nanocomposite coatings. The primary factors controlling the deposition rate with varied applied voltages (50 and 60 V) are temperature and current. At 60 V, the increased temperature reduces viscosity and improves the mobility of ZHP nanocomposites. Additionally, the increased current ensures a denser coating with fewer defects. To verify these effects, the physical properties of the ZHP nanocomposite coatings were characterized by surface analysis, X-ray diffraction, vibrational spectroscopy, and surface energy analysis. Among the ZHP nanocomposite coatings, ZHP-2 (0.115 % (w/V)–ZnO, 0.115 % (w/V)-HAp, 15.39 % (v/V)-PMEA, at 60V) showed a crack-free, less porous, and evenly distributed surface. X-ray diffraction analysis revealed that ZHP-2 had a reduced crystal diameter, increased micro-strain, decreased lattice constant, and increased dislocation density compared to ZHP-1 (0.115 % (w/V)–ZnO, 0.115 % (w/V)-HAp, 15.39 % (v/V)-PMEA, at 50V). Vibrational spectroscopy results confirmed the higher functionalization of the functional groups of additives and nanoparticles (ZnO and HAp) in ZHP-2. Lower surface energy indicated that hydrophobicity was present on the ZHP-2 coating. Further, the ZHP-2 showed significant improvements in surface properties such as general shear failure, higher hardness, lower roughness, higher bonding strength, higher scratch hardness, and shallower scratch depth. Therefore, the ZHP-2 nanocomposite coating exhibited a controlled deposition rate by reducing particle aggregation during EPD.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130604"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529576","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":"On the microstructure, electrochemical properties, biocompatibility, and cytotoxicity of TiAlFeCoX (X=Ni, Cu) high-entropy alloy thin films, deposited by DC magnetron sputtering","authors":"Ehsan Heidari,&nbsp;Shima Moazami,&nbsp;Abbas Bahrami,&nbsp;Sima Torkian","doi":"10.1016/j.matchemphys.2025.130617","DOIUrl":"10.1016/j.matchemphys.2025.130617","url":null,"abstract":"<div><div>This study investigates the microstructure, corrosion behavior, biocompatibility, and cytotoxicity of TiAlFeCoNi and TiAlFeCoCu high-entropy alloy thin films, deposited on AISI 316L stainless steel by direct current magnetron sputtering. Grazing incidence X-ray diffraction (GIXRD), electron microscope, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS) were used to investigate microstructural and electrochemical properties of deposited thin films. GIXRD and FE-SEM results showed that elements are homogenously distributed in the coating layers and that the coatings have amorphous structure. The potentiodynamic polarization results suggests that both compositions have improved the corrosion resistance of the base alloy. <em>In vitro</em> biomineralization test showed that both compositions are indeed bioactive, given that crystals of hydroxyapatite were formed on both coatings after 7 days of immersion in the simulated body fluid (SBF), as opposed to the stainless-steel substrate which did not show any noticeable bioactivity. Cytotoxicity assessments showed that the TiAlFeCoNi coating has comparatively much higher cell viability. Overall, TiAlFeCoNi appears to be a very promising coating for biomedical applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130617"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519308","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":"Influence of surface iron content on the photoelectrochemical properties of BiFeO films deposited via SCBD","authors":"Michele Vergari ,&nbsp;Skerxho Osmani ,&nbsp;Andrea Basagni ,&nbsp;Enrico Scattolin ,&nbsp;Martina Rea ,&nbsp;Alberto Gasparotto ,&nbsp;Gian Andrea Rizzi ,&nbsp;Luca Gavioli","doi":"10.1016/j.matchemphys.2025.130600","DOIUrl":"10.1016/j.matchemphys.2025.130600","url":null,"abstract":"<div><div>In the present work, composite films consisting of Bi₂₄Fe₂O₃₉ nanocrystals and an amorphous iron oxide (FeO_x) phase have been fabricated by a pulsed micro-plasma cluster source (PMCS) coupled with supersonic cluster beam deposition (SCBD) on a fluorine-doped tin oxide glass substrate, followed by air annealing. The use of BiFe targets with different composition allowed to tailor the Fe/Bi relative concentration from 6 % to 71 % in the resulting electrode materials, that were tested as photoanodes for the oxygen evolution reaction (OER), both in KOH aqueous solutions and in the presence of Na₂SO₃ as holes scavenger. The morphological characterization shows the presence of a crystalline Bi₂₄Fe₂O₃₉ phase surrounded by a dominant amorphous FeO_x matrix. Electrochemical tests on such FeO_x/Bi₂₄Fe₂O₃₉ phases reveals that the improvement of the charge transfer and charge injection constants, the shift of the flat band potential from 0.39 to 0.75 V vs. RHE and the increased photocurrent take place for an increased relative Fe content. The presence of FeO_x amorphous phase is indeed responsible for the band gap reduction from 2.57 to 2.36 eV, enabling enhanced visible light absorption, and of the significantly improved charge injection efficiency in the electrolyte solution at high biases, confirming that Fe sites are better for hole injection compared to Bi centers.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130600"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanosynthesis, characterization, and cytotoxic evaluation of soft ferromagnetic non-equiatomic high entropy alloys in the system Al10+xM12-xFe35Mn23Ni20 (M = Cr, Mo; x = 0, 0.2)","authors":"T. García-Mendoza ,&nbsp;J.B. Martinez Enriquez ,&nbsp;D. Ordaz Rosado ,&nbsp;J. Zamora ,&nbsp;M.A. Peña-Rico ,&nbsp;A.K. Navarro-Mtz ,&nbsp;A. Cruz-Nolasco ,&nbsp;A. Martinez-Garcia ,&nbsp;C.G. Garay-Reyes ,&nbsp;G. Vásquez-Victorio ,&nbsp;A.J. Cortés-López ,&nbsp;F. Chiñas Castillo ,&nbsp;E.A. Juarez-Arellano","doi":"10.1016/j.matchemphys.2025.130615","DOIUrl":"10.1016/j.matchemphys.2025.130615","url":null,"abstract":"<div><div>This study investigates the synthesis and characterization of non-equiatomic high-entropy alloys (HEAs) within the Al_10+xM_12-xFe₃₅Mn₂₃Ni₂₀ system (where M = Cr, Mo; x = 0, 0.2). Empirical mathematical models were employed to predict the formation of single-phase structures, which were then verified experimentally. The HEAs were synthesized via mechanosynthesis. The influence of ethanol as a process control agent (PCA) was also evaluated. High-energy ball milling for 120 min yielded the desired HEAs. A single-phase structure was observed for the system with Cr, whereas multiphase structures were observed when Cr was substituted for Mo. The synthesized materials were characterized structurally, microstructurally, elementally, thermally, and magnetically. The use of PCA significantly influences various properties, including particle size, phase formation, thermal-magnetic behavior, and cytotoxicity. While PCA generally improves the particle size distribution, it also promotes the formation of multiphase structures in some cases. Notably, PCA treatment led to a significant increase in the saturation magnetization. Unexpectedly, PCA diminished the cytotoxicity of HEAs. All the products exhibited thermal stability up to 1100 K and showed a tendency for nitrogen absorption. The cytotoxic effects of the synthesized HEAs were evaluated for the first time in healthy human kidney cells (HEK 293T cell line) and tumor cells (C6 glioma cell line). Notably, HEAs synthesized without PCA exhibited significant cytotoxicity, significantly reducing the viability of tumor cells (∼70-40 %), while maintaining good biocompatibility with healthy kidney cells. These findings suggest potential biomedical applications for these HEAs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130615"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519184","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":"Thermal decomposition mechanism of MgSO4·7H2O","authors":"Yuan Zhong ,&nbsp;Jinli Li ,&nbsp;Huaiyou Wang ,&nbsp;Min Wang","doi":"10.1016/j.matchemphys.2025.130613","DOIUrl":"10.1016/j.matchemphys.2025.130613","url":null,"abstract":"<div><div>Sulfates exhibit high melting and decomposition temperatures, making them promising candidates for application in third-generation concentrated solar power systems. Sulfates in salt lakes typically crystallize as MgSO₄·7H₂O. This study investigates the thermal decomposition mechanism of MgSO₄·7H₂O through a combination of thermodynamic calculations and experimental characterization techniques, including thermogravimetry-differential scanning calorimetry (TG/DSC), X-ray diffraction (XRD), and thermogravimetry-Fourier transform infrared spectroscopy (TG/FTIR). The results reveal that the dehydration of MgSO₄·7H₂O proceeds through intermediate phases, yielding MgSO₄·6H₂O, MgSO₄·H₂O, and ultimately MgSO₄, without the formation of hydrolysis products. Phase-pure MgSO₄ can be effectively prepared through heating MgSO₄·7H₂O within the temperature range of 300 °C–850 °C. The decomposition of MgSO₄ produces MgO along with gaseous SO₃, SO₂, and O₂. The decomposition of MgSO₄ in atmospheric environment was found to be a gradual process, with initial and complete decomposition temperatures of 875.21 °C and 1044.3 °C, respectively. This study provides a thermodynamic basis for comprehending the thermal decomposition behavior of MgSO₄·7H₂O, and offers fundamental data for the application of MgSO₄·7H₂O and MgSO₄ as energy storage materials.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130613"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510968","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":"Exploiting synergistic effects of graphitic carbon nitride-supported samarium selenide (Sm2Se3/g-C3N4) nanocomposite for efficient OER/HER in an alkaline medium","authors":"Rashid Fareed ,&nbsp;Ambreen Bashir ,&nbsp;Soumaya Gouadria ,&nbsp;Sana Iqbal ,&nbsp;Muhammad Rafaqat ,&nbsp;Chang-Feng Yan ,&nbsp;Said Mansour ,&nbsp;Shoukat Alim Khan ,&nbsp;Muammer Koc ,&nbsp;Tauseef Munawar ,&nbsp;Faisal Iqbal","doi":"10.1016/j.matchemphys.2025.130609","DOIUrl":"10.1016/j.matchemphys.2025.130609","url":null,"abstract":"<div><div>Developing low-cost and efficient electrocatalysts to drive hydrogen and oxygen evolution reactions in electrochemical water splitting is a crucial demand on an industrial scale. In this work, the hydrothermal strategy is adopted to fabricate an electrocatalyst based on Sm₂Se₃ and Sm₂Se₃/g-C₃N₄ on stainless steel (SS) substrate and reported the OER/HER catalytic performance of both catalysts in an alkaline medium. The different characterization techniques confirm excellent physical properties like phase purity, chemical interaction, chemical composition, and porous sheet-like structure of composite material. Interestingly, this interconnected porous network showed excellent conductivity and abundant active sites, improving OER/HER. The composite catalyst required a low overpotential of 218 mV (for OER) and 277 mV (for HER) to obtain a 10 mA cm⁻² current density. The values of Tafel slope and polarization resistance were reduced in the Sm₂Se₃/g-C₃N₄ electrocatalyst. In addition, the chronoamperometry test over 45 h confirmed the excellent stability of the composite. This work demonstrates that the strong coupling of metal chalcogenide with C-support opens a new avenue for designing an efficient electrocatalyst for water-splitting applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130609"},"PeriodicalIF":4.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526674","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":"Study of Ag NPs decorated - ZnO nanoflowers for the SERS - Based detection of pesticides: An experimental approach","authors":"Nhu Hoa Thi Tran ,&nbsp;Tran T.T. Van ,&nbsp;Hieu Van Le ,&nbsp;Hanh Kieu Thi Ta ,&nbsp;Dung Van Hoang","doi":"10.1016/j.matchemphys.2025.130612","DOIUrl":"10.1016/j.matchemphys.2025.130612","url":null,"abstract":"<div><div>In the realm of biomedical applications, Surface-Enhanced Raman Spectroscopy (SERS) stands out as a potent analytical technique, offering swift analysis and unparalleled sensitivity. This study diverges from conventional single metallic nanoparticles, spotlighting the efficacy of composite materials, particularly the synergy of ZnO flowers (ZnO) and silver nanoparticles (Ag) in SERS biosensor applications. The resulting Ag NPs - decorated ZnO nanoflowers (ZnO–Ag) structure, acting as a SERS substrate, introduces a profusion of \"hot spots\" through Ag deposition on 3-D ZnO, facilitated by electron transfer between the noble metal and ZnO, ensuring super-stable SERS activity. Our research presents a cost-effective method for fabricating ZnO–Ag SERS substrates that simultaneously exhibit a high density of \"hot spots\" and exceptional stability in SERS performance. Investigating the enhancement potential, our investigation focuses on ZnO–Ag with thiram, revealing a meager limit of detection (LOD) at 1.14 × 10⁻¹¹ M and an enhancement factor (EF) of 3.3 × 10⁹. Moreover, considering the number of ZnO layers and optimizing the ZnO surface, an exploration into sensor performance yields compelling results for carbendazim with an LOD of 9.4 × 10⁻¹⁰ M and an EF of 4.9 × 10⁸. This research unveils significant implications, offering a streamlined and remarkably effective solution for the precise detection of pesticide residues in the environment.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130612"},"PeriodicalIF":4.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519181","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":"Investigating the efficiency of the ultrasonic-assisted sol-gel synthesized Cu/ZnO photocatalysts in degradation of textile dyes","authors":"Seyed Mehdi Sajjadi ,&nbsp;Ali Fardi Ilkhchy ,&nbsp;Ali Aygani","doi":"10.1016/j.matchemphys.2025.130590","DOIUrl":"10.1016/j.matchemphys.2025.130590","url":null,"abstract":"<div><div>This study aimed to investigate the effect of Cu doping on the structural and photocatalytic properties of ZnO. The ultrasonic-assisted sol-gel method was employed to fabricate Cu/ZnO photocatalysts with Cu loadings of 0, 1, 3, 5, and 7 wt%. Doping ZnO with Cu (up to 5 wt%) resulted in smaller particles, more homogeneous dispersion, and a higher surface area. Moreover, increasing Cu content led to increased compressive strain, reduced crystal size, a lower energy bandgap, a diminished rate of electron-hole recombination, and a smoother surface. The average particle sizes of pure ZnO (ZnCu0), ZnO doped with 5 wt% Cu (ZnCu5), and ZnO doped with 7 wt% Cu (ZnCu7) were 36.5, 31.5, and 35.1 nm, respectively, while their energy bandgaps were 3.2, 2.9, and 3.05 eV. ZnCu5 exhibited superior properties due to the synergistic effect of the synthesis method and optimal Cu doping. Photocatalytic degradation of rhodamine B (RhB) and methylene blue (MB) under simulated sunlight showed that ZnCu5 had the highest efficiency, achieving 93.6 and 91.2 % degradation of RhB and MB after 3 h, respectively, compared to 59 and 55 % for ZnCu0. Furthermore, ZnCu5 retained 93 % of its photocatalytic activity after 5 cycles (900 min). Further Cu loading beyond 5 wt% led to undesirable properties, including larger particles, non-uniform distribution, intensified tensile strain, increased energy bandgap, and reduced photocatalytic performance. The optimal ZnCu5 concentration was determined to be 1 g/L. The degradation process was primarily driven by hydroxyl (OH^∙) and superoxide (O₂^∙−) radicals, along with photo-generated electrons.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130590"},"PeriodicalIF":4.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478625","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":"Structural, electronic, mechanical, optical and thermoelectric properties of double perovskites A2CuAlCl6 (A=Cs, Rb, K) with direct bandgap using DFT study","authors":"Tasawer Shahzad Ahmad ,&nbsp;Nimra Ehsan ,&nbsp;S.M. Sohail Gilani ,&nbsp;Maryam Liaqat ,&nbsp;Anwar ul Haq ,&nbsp;Salhah Hamed Alrefaee ,&nbsp;Naseem Akhter ,&nbsp;Tatyana Orlova ,&nbsp;Anvar Nurmuhammedov ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;Abid Zaman","doi":"10.1016/j.matchemphys.2025.130607","DOIUrl":"10.1016/j.matchemphys.2025.130607","url":null,"abstract":"<div><div>In this study, density functional theory (DFT) calculations were employed to investigate the structural, electronic, optical and elastic properties of the lead-free double perovskite compounds A₂CuAlCl₆ (A = Cs, Rb, K). These materials present a promising alternative for solar cell applications due to their reduced toxicity compared to lead-based perovskites. The structural stability was ensured by calculating the formation energy of these materials. Further to check the dynamic stability we calculated the phonon dispersion curve. The electronic properties were studied by examining the band structure and density of states. The electronic properties indicate the semiconducting nature of these materials. The band gap is found to be 1.70 eV, 1.76 eV and 1.86 eV are observed for Cs₂CuAlCl₆, Rb₂CuAlCl₆ and K₂CuAlCl₆ respectively. Additionally, we calculated the elastic constants to explore the mechanical properties of these materials and we found that all these materials are mechanically stable and have ductile nature. To understand the optical behavior, various parameters such as like refractive index, complex dielectric function, optical conductivity and absorption coefficient were studied. Besides, the temperature dependent thermoelectric properties are studied and figure of merit are found to be 0.62, 0.65 and 0.78, for K₂CuAlCl₆, Rb₂CuAlCl₆, and Cs₂CuAlCl₆ respectively at 700 Κ. The results suggest that these materials are highly suitable candidates for solar cell and thermoelectric applications due to their favorable properties.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"337 ","pages":"Article 130607"},"PeriodicalIF":4.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510971","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}