Materials Science and Engineering: B最新文献

{"title":"Rapid photocatalytic degradation of Industrial dyes and investigation on toxicological effect of the treated water using copper incorporated tungsten oxide nanoparticles","authors":"Govindhasamy Murugadoss ,&nbsp;Rajesh Kumar Manavalan ,&nbsp;Nachimuthu Venkatesh ,&nbsp;Govindhan Thiruppathi ,&nbsp;Palanisamy Sundararaj ,&nbsp;Dakshana Murugan ,&nbsp;Kamalan Kirubaharan","doi":"10.1016/j.mseb.2025.118148","DOIUrl":"10.1016/j.mseb.2025.118148","url":null,"abstract":"<div><div>Environmental pollution has been perceived as one of the serious issues of the modern world. Textile effluents are especially of concern because they colour the drains and diminish the water quality. Herein, high crystalline Cu-doped WO₃ nanoparticles were prepared using a facile chemical method. This study explores the impact of copper ions incorporated into WO₃ to enhance the photocatalytic breakdown rate of textile effluent. Structural, morphology, and optical properties were studied using advanced instruments. The formation of a monoclinic WO₃ phase in all synthesized samples was confirmed through X-ray diffraction (XRD) analysis. Optical studies revealed that Cu-doped WO₃ nanoparticles exhibit a narrowed bandgap energy, facilitating the generation of free radicals capable of effectively degrading textile effluent dye molecules. Under natural sunlight, the Cu-doped WO₃ demonstrated exceptional photocatalytic efficiency, achieving 96.1 % degradation of Rhodamine 6G (RG) and 91.7 % degradation of Methylene Blue (MB) within 2 h. The incorporation of Cu dopants provided an efficient pathway for electron excitation from the valence to the conduction band, resulting in enhanced photocatalytic performance compared to pristine WO₃. Specifically, 5 % Cu-doped WO₃ nanoparticles exhibited consistent photocatalytic activity, with rate constants of 0.0598 min^–1 for RG and 0.0437 min^–1 for MB degradation, underscoring their potential for efficient organic pollutant removal. The stability and reusability of the catalyst were validated through reusability and scavenger experiments, confirming the robustness of the photocatalytic process. Furthermore, the toxicological effects of the photocatalytically degraded byproducts, D-RG and D-MB, were evaluated using<!--> <em>Caenorhabditis elegans</em> <!-->as an in vivo model, providing insights into the environmental safety of the degradation process. These findings highlight the potential of Cu-doped WO₃ nanoparticles as a sustainable and efficient photocatalyst for environmental remediation, particularly in the treatment of textile effluents.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118148"},"PeriodicalIF":3.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465303","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":"Re/Os-doping induced insulator-to-half metal transition and magnetic anisotropy energy in Lu2NiIrO6","authors":"Rabbia Noor ,&nbsp;Hafiz Tauqeer Ali ,&nbsp;S. Nazir","doi":"10.1016/j.mseb.2025.118087","DOIUrl":"10.1016/j.mseb.2025.118087","url":null,"abstract":"<div><div>The effects of Re/Os-substitution at the Ir-site on the physical behavior of the Lu<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>NiIrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> through DFT simulations are studied. A ferrimagnetic (FiM) Mott-insulating state is evident in the pristine one due to unusual <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub><mo>=</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span>. In doped systems, from various spin orientations, the FiM-I state is found to be the stable one with an insulator-to-metal transition evident in both doped motifs. The spin moment (<span><math><msub><mrow><mi>m</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span>) on the Ni/Ir/Re/Os ions confirms the valence state of ＋ 2/<span><math><mrow><mo>+</mo><mn>4</mn></mrow></math></span>/<span><math><mrow><mo>+</mo><mn>5</mn></mrow></math></span>/<span><math><mrow><mo>+</mo><mn>5</mn></mrow></math></span>. Surprisingly, Ir turns out to be in a <span><math><mrow><mo>+</mo><mn>3</mn></mrow></math></span> in both doped cases as <span><math><msub><mrow><mi>m</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span> becomes almost zero (<span><math><mo>−</mo></math></span>0.08/<span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>10</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>). The predicted Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) for the pristine system is 214 K accompanied by a significant magnetic anisotropy energy (MAE) constant (K) of 0.80<span><math><mrow><mo>∼</mo><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>9</mn></mrow></msup></mrow></math></span> erg/cm<span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span> owing to the easy <em>c</em>-axis. Finally, a minor reduction in the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span> and MAE in the doped ones is observed due to a slight decrease in structural distortions.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118087"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455079","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 electronic, magnetic, optical, and mechanical properties halide double perovskites Cs2CuMoX6 (X = Cl, Br) for sustainable energy applications","authors":"Nimra Azeem ,&nbsp;M. Waqas Iqbal ,&nbsp;Abhinav Kumar ,&nbsp;Subhash Chandra ,&nbsp;Ahmad Ayyaz ,&nbsp;Ibad Ur Rehman ,&nbsp;Vijayalaxmi Mishra ,&nbsp;N.A. Ismayilova ,&nbsp;Hussein Alrobei","doi":"10.1016/j.mseb.2025.118136","DOIUrl":"10.1016/j.mseb.2025.118136","url":null,"abstract":"<div><div>Structural, electronic, optical, and mechanical properties of Cs₂CuMoX₆ (X = Cl, Br) double perovskites were investigated with the aid of density functional theory (DFT) calculations. However, these materials have also proved to be promising candidates for lead-free perovskite solar cells as they can exhibit tunable electronic properties and are more stable. We find that Cs₂CuMoX₆ (X = Cl, Br) has favorable structural and thermodynamic stability based on tolerance factors of 0.96 for Cs₂CuMoCl₆ and 0.95 for Cs₂CuMoBr₆, and formation energies of −2.38 eV/atom for Cs₂CuMoCl₆ and −2.42 eV/atom for Cs₂CuMoBr₆. Electronic structure calculations show that Cs₂CuMoCl₆ and Cs₂CuMoBr₆ have indirect band gaps of 1.28 eV and 1.15 eV for solar light absorption, respectively. Cs₂CuMoBr₆ shows better light absorption in the 2.5–3.5 eV range and a higher refractive index, making it ideal for solar cells. On the other hand, Cs₂CuMoCl₆ has higher reflectivity at low energies and stronger absorption at higher energies, making it more suitable for reflective coatings and optical filters. Mechanical properties analysis suggests reasonable stability, but the brittle nature of these materials raises caution regarding the fabrication of devices. Additionally, the calculated elastic constants indicate that these materials are anisotropic in their mechanical behavior and may be affected by other mechanical stresses. Overall, our findings demonstrate the great potential of Cs₂CuMoX₆ double perovskite materials for sustainable energy applications, particularly for solar cells.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118136"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465302","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 sunlight-driven photocatalytic activity of (Cu, TM) (TM = Mg, Mn, Ag) dual-doped ZnS quantum dots for multi-dye degradation and improved reusability through PVA polymer Integration","authors":"S. Murugan,&nbsp;M. Ashokkumar","doi":"10.1016/j.mseb.2025.118139","DOIUrl":"10.1016/j.mseb.2025.118139","url":null,"abstract":"<div><div>This study investigates the potential of transition metal-doped ZnS quantum dots (QDs) for solar energy harvesting, focusing on their large surface area and unique optical properties. Using a simple co-precipitation method, Cu-doped and (TM, Cu) dual-doped ZnS QDs were synthesized, with TM representing Mg, Mn, and Ag. Comprehensive characterization, including XRD, TEM, EDAX, XPS, and UV–Vis spectroscopy, confirmed successful doping and the cubic phase of ZnS, with crystallite sizes between 1.39 and 1.60 nm. The doping enhanced the band gaps due to quantum confinement, ranging from 3.65 to 4.09 eV. We focused on photocatalytic degradation of crystal violet dye, where (Ag, Cu) dual-doped QDs showed 99 % efficiency in 100 min. Kinetic analysis identified these QDs as superior, with a high rate constant and short half-life. Additionally, an innovative PVA/QDs membrane demonstrated degradation efficiencies of 62 % to 95 %, showing promise for environmental cleanup under solar illumination.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118139"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455078","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":"Photocatalysis of an organic pollutant using ZnOsemiconductor nanoparticles embedded biogenic nitrogen doped carbon dots","authors":"Chandrasekaran Dhanush ,&nbsp;Maya Ismayati ,&nbsp;Mathur Gopalakrishnan Sethuraman","doi":"10.1016/j.mseb.2025.118090","DOIUrl":"10.1016/j.mseb.2025.118090","url":null,"abstract":"<div><div>Highly fluorescent natural carbon dots (NCDs) were synthesized using <em>Ixora coccinea</em> flower extract. These amorphous NCDs, around 3 nm in size, were characterized by FT-IR, confirming the presence of functional groups such as –OH, C–H, C=O, and C-N. Optical properties of the NCDs were explored through UV–Visible and fluorescence spectroscopy. A ZnO-NPs@NCDs composite was prepared, with a band-gap value of 3.58 eV, indicating its UV responsiveness. FT-IR analysis revealed carbonyl and hydroxyl functional groups in the composite. XRD confirmed the hexagonal Wurtzite phase of ZnO, with an average particle size of 36.42 nm, determined by Scherrer’s equation. Raman studies showed a reduction in amorphous nature due to the integration of crystalline ZnO-NPs. XPS analysis detailed the chemical composition and elemental states of the composite. ZnO-NPs@NCDs acted as an efficient catalyst in the photocatalytic degradation of MO dye, achieving 95 % degradation within 50 min, due to enhanced synergistic effects and interfacial interactions.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118090"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455077","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":"Improved photocatalytic and antibacterial properties by hydrothermally fabricate CuWO4/PANI-Ppy nanocomposites","authors":"S. Muthamizh ,&nbsp;A. Dheebanathan ,&nbsp;Sandhanasamy Devanesan ,&nbsp;S. Vasugi ,&nbsp;K. Arul varman","doi":"10.1016/j.mseb.2025.118141","DOIUrl":"10.1016/j.mseb.2025.118141","url":null,"abstract":"<div><div>One of the remaining obstacles to the sustainable approach is the development of outstanding economical, eco-friendly, and efficient materials for wastewater treatment. In this instance, we created a synthetic binary nano composite based on poly(aniline-co-pyrrole) (PANI-PPy) and copper tungstate (CuWO₄) for the purposes of antibacterial treatment and dye degradation. In the current work, composite formation was carried out to introduce different polymers onto the copper tungstate surface which was fabricated using conventional hydrothermal synthesis. The structure, morphology, and size of the pure copper tungstate and polymer composited with CuWO₄ were further examined by XRD, FTIR, FE-SEM, and HR-TEM. XRD results confirmed with JCPDS Card No 01-088-0269. FE-SEM and HR-TEM results revels that the synthesized CuWO₄ and polymer composite were in flower shape. The purpose of this binary-nanocomposites was to break down organic dyes like rhodamine B (RhB). Many aspects of the photocatalysis progression, including the rate of the reaction, the percentage of degradation, the scavenger test, and the effect of photodegradation on both pure and composite materials, were examined. Under visible light at room temperature, the pure copper tungstate and composite were able to eliminate 97 % and 96 % of the RhB dye solution in 80 and 40 min respectively. The antibacterial properties of bimetallic oxides on bacteria were studied. With Mueller-Hinton broth, <em>Escherichia coli and Staphylococcus aureus</em> are used in this work to test the antibacterial activity of copper tungstate and its polymer composite. Maximum Zone of inhibition was found against <em>Ecoli</em> (15 mm) and <em>S. aureus</em> (20 mm) at the concentration of 100 µg/ml. Cytotoxicity of the nanocomposites towards Normal Human Dermal Fibroblasts (NHDF) to assess its potential biocompatibility.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118141"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455076","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 effect and structural properties of Graphene and Borophene on lead-free perovskite: Introducing the Graphene/CsSnCl3/Borophene","authors":"Nader Ahmadvand,&nbsp;Ebrahim Mohammadi-Manesh,&nbsp;Fatemeh Divakan","doi":"10.1016/j.mseb.2025.118138","DOIUrl":"10.1016/j.mseb.2025.118138","url":null,"abstract":"<div><div>In this research, the effect of the presence of Graphene and Borophene layers on CsSnCl₃ and the performance of the Graphene/CsSnCl₃/Borophene solar cell has been investigated. New hybrid structures consisting of Graphene, CsSnCl₃ perovskite, and Borophene (GPB) have been introduced with the aim of presenting a suitable structure for use in solar cells, sensors and photovoltaic devices. The results of this study, the presence of Graphene and Borophene in GPB can reduce the bandgap by about 2 eV compared to single CsSnCl₃. The optical absorption of GPB is approximately three times higher than that of CsSnCl₃. The refractive index, reflectivity, extinction coefficient, and electrical susceptibility of GPB have also been calculated, yielding noteworthy results for these parameters. From a morphological perspective, bond lengths also appear to undergo changes. In fact, the layers of Graphene and Borophene modify quantum confinement on charge carriers and limit their degrees of freedom. The results of the dielectric function analysis indicate a relationship between energy loss and structural anisotropy, which can be attributed to the presence of Borophene. Structural anisotropy in GPB could be key to the selective propagation of electromagnetic waves through the composite. The optical bandgap of the composite was calculated using the Tauc and DASF methods, and comparing the results with reports on CsSnCl₃ shows an increase in this quantity in the introduced composite. Simulations based on density functional theory (DFT) and SCAPS-1D show promising performance for the proposed solar cell GPB/CdS/SnOx.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118138"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444566","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":"Optoelectronic and transport response of double perovskites Na2AuMX6 (M = Al, Ga, and X  = Br, I) for energy harvesting: A DFT investigation","authors":"Ahmad Ayyaz ,&nbsp;Hissah Saedoon Albaqawi ,&nbsp;Fekhra Hedhili ,&nbsp;Q. Mahmood ,&nbsp;Shereen M. Al-Shomar ,&nbsp;Nwuyer A. Al-Shammari","doi":"10.1016/j.mseb.2025.118133","DOIUrl":"10.1016/j.mseb.2025.118133","url":null,"abstract":"<div><div>In the current article, the structural configuration, elastic behaviour, optoelectronic response, as well as thermoelectric features of the novel double perovskites Na₂AuMX₆ <!-->(M = Al, Ga, and X  = Br, I) have been thoroughly investigated. The stability in the cubic phase of Na₂AuAlBr₆, Na₂AuAlI₆, Na₂AuGaBr₆, and Na₂AuGaI₆ has been verified by tolerance factor prediction. The elastic factors have proposed the mechanical stability, ductility, and anisotropic response of the investigated compounds. The electronic attributes computations verified the existence of a direct band gap (E_g). The compounds Na₂AuAlBr₆, Na₂AuAlI₆, Na₂AuGaBr₆, and Na₂AuGaI₆ have an E_g of 1.82 eV, 0.45 eV, 1.53 eV, and 0.22 eV, respectively. This study further specifically emphasizes the screening of photon absorption, polarizability, refraction of light, reflection, and loss factor. The optical characteristics of Na₂AuAlBr₆ and Na₂AuGaBr₆ are suitable for solar cells due to the visible light absorption features. Meanwhile, the optical aspects of Na₂AuAlI₆ and Na₂AuGaI₆ are compatible with optoelectronic applications due to infrared absorption of light. The thermoelectric features are obtained using the BoltzTraP code, which showed that the highest ZT values are ascertained to be 0.79, 0.76, 0.71, and 0.76, respectively, for the studied materials. Based on this analysis, these materials have provided theoretical evidence and future recommendations for implications in solar cells, optoelectronics, and thermoelectric technologies.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118133"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444565","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":"Exploration of Eco-Friendly multifunctional material: Investigating the Structural, Electrical, and multiferroic properties of Bi(Cd2/5Ti2/5Fe1/5)O3","authors":"Nitin Kumar ,&nbsp;Alok Shukla ,&nbsp;Nripesh Kumar ,&nbsp;RNP Choudhary","doi":"10.1016/j.mseb.2025.118101","DOIUrl":"10.1016/j.mseb.2025.118101","url":null,"abstract":"<div><div>This study employed the solid-state reaction process to synthesize an eco-friendly multifunctional material, Bi(Cd_2/5Ti_2/5Fe_1/5)O_3, with cadmium-titanium substitution. The structural, morphological, electrical, ferroelectric, magnetic, and leakage current studies were carried out by the powder X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), impedance analyzer, loop-tracer, vibrating sample magnetometer (VSM) and electrometer to investigate the influence of Cd/Ti doping in BiFeO₃ simultaneously. The XRD analysis confirmed the formation of orthorhombic phase symmetry with a minor existence of secondary phases. Energy dispersive spectroscopy and FE-SEM analysis were performed to evaluate the quantitative and micro-structural evaluation of the material. The complex impedance approach is also performed to recognize the grain and grain boundary influences with their electrical properties. Furthermore, multifunctional features such as electrical, ferroelectric, and ferromagnetic parameters clearly emphasize the suitable substitution of Cd and Ti, which could enhance properties and be considered promising materials for new electronic devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118101"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455075","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":"Unraveling the effect of Al-doping on the local structure and the photoluminescence of CaTiO3:Pr nanophosphor","authors":"Guilherme Kubo Ribeiro ,&nbsp;Thiago Ardana Chaim ,&nbsp;Maria Inês Basso Bernardi ,&nbsp;Antonio Carlos Roveda Junior ,&nbsp;Adriano José Galvani Otuka ,&nbsp;Fabio Simões de Vicente ,&nbsp;Alexandre Mesquita","doi":"10.1016/j.mseb.2025.118125","DOIUrl":"10.1016/j.mseb.2025.118125","url":null,"abstract":"<div><div>Phosphors are inorganic materials that produce visible light when stimulated by external energy sources and have found applications in a wide range of technologies. CaTiO₃:Pr³⁺ emerges as a promising phosphor material with an intense emission due to ¹D₂ - ³H₄ transition of the rare-earth ion very close to the ideal red. Various strategies have been employed to enhance this emission, such as heterovalent substitution of Ti⁴⁺ ions for Al³⁺ ions. However, the mechanism for charge compensation in this case is not well described in the literature. In this study, Ca_0.998Pr_0.002Ti_1-<em>_x</em>Al<em>_x</em>O₃ (CPTA) nanophosphor samples were synthesized by the polymeric precursor method with <em>Pbnm</em> space group without spurious phases. X-ray absorption near edge structure (XANES) spectra at Ti K- and L_II,III-edges do not show disorder inside TiO₆ octahedra as Al atoms are incorporated into lattice, which is corroborated by extended X-ray absorption fine structure (EXAFS) analysis at K-edge of the same element. These XANES spectra also indicates the absence of Ti³⁺ ions, confirmed by electron paramagnetic resonance (EPR) measurements. On the other hand, XANES spectra at O K-edge and calculated projected density of states, as well as Raman spectra, show that Al incorporation cause a symmetry breaking at the local structure due to the formation of O vacancies. These vacancies originate a reduction of intensity values in photoluminescent red emission because of the quenching in Pr ions with addition of Al atoms at CaTiO₃ structure.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118125"},"PeriodicalIF":3.9,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444567","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}