Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Biphenyltetracarboxylate-Based Luminescent Metal-Orgainc Framework for Sensing of 2,6-Dipicolinic Acid and Cr(VI) Oxo-Anions","authors":"Yu-Shuo Li, Xin-Yuan Wang, Fang-Hua Zhao, Zhong-Lin Li","doi":"10.1007/s10904-024-03403-x","DOIUrl":"https://doi.org/10.1007/s10904-024-03403-x","url":null,"abstract":"<p>Rational design of metal-organic frameworks (MOFs) as luminescent sensors, has attracted great interest in recent years. 2,6-dipicolinic acid (DPA) is the specific biomarker of Bacillus anthracis, Cr(VI) oxo-anions are toxic ions in environmental water, and the detection of DPA and Cr(VI) oxo-anions is of great significance. Herein, a new three-dimensional (3D) Cd(II) MOF, {[Cd₂(bpda)(1,4-bbix)_0.5(H₂O)₄]·H₂O}_n (<b>1</b>) (H₄bpda = 2,3,3′,4′-biphenyltetracarboxylic acid, 1,4-bbix = 1,4-bis(benzimidazol-1-yl-methyl)benzene) has been synthesized and characterized. Its crystal structure is a 3D framework, which presents a trinodal (3,3,5)-connected topology with the point symbol of (4²·6)(6²·8)(4²·6²·8⁴·10²). <b>1</b> shows excellent luminescence and stability in water, which was explored as luminescent sensor for detection of DPA, CrO₄^2- and Cr₂O₇^2- in aqueous solutions via luminescence quenching effect. The detection limits of <b>1</b> toward DPA, CrO₄^2- and Cr₂O₇^2- are 0.90, 0.53 and 0.41 <i>μ</i>M, respectively. Furthermore, <b>1</b> also can serve as luminescent sensor to detect DPA in serum and Cr(VI) oxo-anions in river water. The quenching mechanisms were studied by theoretical calculations, PXRD, UV-vis spectra and luminescent lifetimes. The luminescent film of <b>1</b> was prepared for the visual detection of DPA, CrO₄^2- and Cr₂O₇^2-. This work presents an effective Cd(II) MOF as the functional platform for sensing of DPA, CrO₄^2- and Cr₂O₇^2- in aqueous solution.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"64 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142247333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biosynthesis and Characterization of Silver Nanoparticles Mediated by Seed Extract of Macassar Ebony with Catalytic and Antimicrobial Activity","authors":"Oman Zuas, Novita Ariani, Yenni Apriliany Devy, Toto Sudiro","doi":"10.1007/s10904-024-03384-x","DOIUrl":"https://doi.org/10.1007/s10904-024-03384-x","url":null,"abstract":"<p>This paper presents a pioneering investigation of synthesizing Ag-NPs using Macassar Ebony seed (MES) extract. The bioactive metabolites in the MES extract were essential in reducing silver (Ag) ions, forming MES-Ag-NPs. The biosynthesized MES-Ag-NPs were characterized using several techniques, including UV–visible, DLS, XRD, FT-IR, and TEM. The MES-Ag-NPs have a zeta potential of − 33.9 mV, which defines their stability. The XRD diffractogram exhibited peaks at 2θ values of 38.07°, 44.27°, 64.62°, and 77.57°, which correspond to the (111), (200), (220), and (311) crystallographic planes of cubic Ag crystal, respectively. The TEM image revealed that the MES-Ag-NPs exhibited multi-shapes and had an average size of 48.76 nm. When used as catalysts to degrade methylene blue (MB), MES-Ag-NPs demonstrated a degradation efficiency of more than 80% in just 10 min. Besides, the MES-Ag-NPs had a ZOI of 10.83 ± 1.17 mm against <i>Staphylococcus aureus</i> and 10.67 ± 1.19 mm against <i>Escherichia coli</i>, which shows that they might be helpful as an antibacterial agent. The findings of this study shed light on the potential advantages that MES-based Ag-NPs may bring to the medical and environmental remediation fields.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"196 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142247363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Spectroscopic Analysis, DFT Calculations, Catalytic Evaluation, and Comprehensive In Silico and In Vitro Bioactivity Studies, Including Molecular Docking, of Novel Co(II) Complexes of 2-Hydroxy-5,3-(phenylallylidene)aminobenzoic Acid","authors":"Shalima Kumari, Maridula Thakur, Sachin Kumar","doi":"10.1007/s10904-024-03351-6","DOIUrl":"https://doi.org/10.1007/s10904-024-03351-6","url":null,"abstract":"<p>The main target of the current research is designing and synthesizing novel Co(II) complexes derived from 2-hydroxy-5,3-(phenylallylidene)aminobenzoic acid ligand and to enhance comprehension as potential photocatalyst, antibacterial, antifungal, and antioxidants alternatives by means of using density functional theory (DFT) calculations and molecular docking investigation. Thus, 2-hydroxy-5,3-(phenylallylidene)aminobenzoic acid (L1), was prepared by thermal condensation of cinnamaldehyde with 5-aminosalicylic acid in methanol. A series of cobalt(II) complexes with newly synthesized Schiff base ligand and para substituted phenylphenol (L2) corresponding to complex 1, [Co^II(L1)₂(H₂O)₄], and mixed-ligand complexes, 2 and 3, [Co^II(L2)_1/2(L1)(H₂O)_4/3], have been prepared and analysed by FTIR, ¹H NMR, HRMS, PXRD, electrochemical and fluorescence spectral techniques. DFT calculations were utilized to verify the molecular structure, analysis of Frontier Molecular orbitals (FMOs), molecular electrostatic potential (MEP) and reactivity descriptor for complexes 1–3. In vitro experiments were conducted to evaluate the biological properties of the complexes. These findings revealed that the synthesized metal complexes have heightened biological efficacy as related to the unbound ligand. Complex 2 has been observed to show effective antibacterial MIC value against <i>P. aeruginosa</i> (3.81 μg/mL) which is superior to the efficacy of standard drug chloramphenicol used (7.81 μg/mL) while the antifungal activity of complexes was found to be moderate to that of standard nystatin. Complex 2 has also demonstrated strong antioxidant activity (67.7%), which was on par with ascorbic acid used as a reference. Furthermore, in silico antibacterial activities (molecular docking) of the complexes have indicated these to exhibit excellent efficacy with docking score of − 11.1, − 9.8 and − 9.4 KCalmol⁻¹ against target proteins <i>E. coli</i> (PDB ID: 4OPQ), <i>P. aeruginosa,</i> (PDB ID: 6NE0) and <i>S. aureus,</i> (PDB ID: 3Q89), respectively. The photocatalytic behaviour of the Co(II) based complexes has been studied by Buchwald-Hartwig C–N (BHC) and Suzuki Miyura C–C (SMC) cross coupling reactions. Lastly, a correlation between in vitro efficacies with molecular docking data and photocatalytic activity with DFT data was done and analysed.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract.</h3>\u0000","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"36 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142247361","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probing the Structural, Mechanical, Electronic and Optical Properties of TlGeX3 (X = Cl, Br, I) for Optoelectronic Applications","authors":"A. Afaq, Abu Bakar, Muhammad Ahmed, Saff e Awal Akhtar, Shahid M. Ramay","doi":"10.1007/s10904-024-03219-9","DOIUrl":"https://doi.org/10.1007/s10904-024-03219-9","url":null,"abstract":"<p>The current study utilizes first principles calculations based on density functional theory to investigate structural, elastic, mechanical, electronic and optical properties of Lead free Thallium based halide perovskites <span>({text{TlGeX}_{3}})</span> (X = Cl, Br, I) for their potential application in photovoltaic technology. The optimized lattice constants of <span>({text{TlGeCl}}_{3})</span>, <span>({text{TlGeBr}}_{3})</span> and <span>({text{TlGeI}}_{3})</span> are 5.272 Å, 5.527 Å and 5.900 Å. These optimized lattice constants are used to compute the elastic constants, <span>({text{C}}_{11})</span>, <span>({text{C}}_{12})</span> and <span>({text{C}}_{44})</span>. In addition to elastic moduli like shear, bulk, and Young’s modulus, we have calculated the different mechanical parameters, Poisson’s ratio, Pugh’s ratio and Cauchy pressure. These materials proved to be mechanically stable. The electronic properties including electronic band profile, and density of states were obtained using Perdew Burke Ernzerhof, GGA-PBE, Tran-Blaha modified Becke–Johnson, TB-mBJ, and meta GGA, Strongly Constrained and Appropriately Normed, SCAN exchange and correlation functionals. The electronic band gaps of <span>({text{TlGeCl}}_{3})</span>, <span>({text{TlGeBr}}_{3})</span> and <span>({text{TlGeI}}_{3})</span> are 1.41 eV, 1.01 eV and 0.74 eV using TB-mBJ and these perovskites have direct band gap. The optical response of <span>({text{TlGeX}}_{3})</span> (X = Cl, Br, I) against incident electromagnetic radiation upto 30 eV is calculated by exploring absorption coefficient, optical conductivity, dielectric constants, refraction and energy loss with variety of methods. The electronic and optical properties revealed that <span>({text{TlGeX}}_{3})</span> (X = Cl, Br, I) can be utilized in the optoelectronic device fabrications being a narrow band gap with high absorption and optical conductivity.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"48 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Separation of Nd(III) from Nd(III)/Co(II) Mixture Using Poly (Carboxymethyl Cellulose.starch-g-acrylic Acid/Al2O3) Nanocomposite","authors":"G. A. Dakroury, G. A. Murad, E. M. Abu Elgoud","doi":"10.1007/s10904-024-03167-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03167-4","url":null,"abstract":"<p>The separation of neodymium from the Nd(III)/Co(II) mixture is crucial for producing high-purity neodymium, which is essential in industries like electronics. A new nanocomposite, Poly(carboxymethyl cellulose.starch-g-acrylic acid/Al₂O₃), P(CMC-St-g-AA/Al₂O₃), was prepared and applied for the sorption and separation of Nd(III) from the Nd(III)/Co(II) mixture. This nanocomposite, synthesized with γ-irradiation of ⁶⁰Co at 35 kGy, was extensively characterized using SEM, FTIR spectroscopy, and TGA-DTA. Parameters affecting neodymium separation were studied, revealing optimal conditions. Kinetic experiments showed agreement with a pseudo-n^th-order kinetic model. Isothermal sorption studies indicated multilayer adsorption, with Co(II) and Nd(III) adsorption capacities of 2.781 mg/g and 8.825 mg/g, respectively, at pH 3.0. Thermodynamic analysis confirmed spontaneous and endothermic sorption. Separation factor values peaked at pH 3.0, shaking for 120 min, 0.1 adsorbent dosage, and ambient temperature, highlighting effective Nd-Co separation under these conditions. In conclusion, the comprehensive analysis and successful application of P(CMC-St-g-AA/Al₂O₃) nanocomposite underscore its potential as a highly efficient and selective sorbent for neodymium separation.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"29 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gold Nanoparticles Supported Over Biodegradable gum acacia Modified Magnetic Nanoparticles: Characterization and Evaluation of Antioxidant, Cytotoxicity, and Anti-Rheumatoid Arthritic Properties","authors":"Shihua Zong, Hancheng Zhou, Yuxia Ma","doi":"10.1007/s10904-024-03164-7","DOIUrl":"https://doi.org/10.1007/s10904-024-03164-7","url":null,"abstract":"<p>In recent times, numerous studies have unveiled the ability of plants to enhance the cytotoxicity and therapeutic capabilities of gold nanoparticles. The development and formulation of novel therapeutic supplements or medications for disease treatment are currently at the forefront of research endeavors in both developing and developed nations. In this context an environmentally friendly process was token up to keep up Au NPs over <i>gum acacia</i> (GA) adapted magnetic nanoparticles (Fe₃O₄-GA/Au NPs) with anti-rheumatoid arthritis property. Within this gradual adjustment approach, the pre-synthesized Fe₃O₄ NPs were covered by the <i>gum acacia</i> (GA) having hydroxyl groups on its lynchpin applicable in cresting, decreasing and stabilizing factor for the kept up Au nanoparticles. The crested Au ions were lowered and kept over the <i>acacia gum</i> due to hydrogen binding of the hydroxyl groups. The concluding bio-material characteristics were drawn through numerous analytical methods including EDX, XRD, ICP-OES, TEM, FE-SEM and FT-IR. The anti-rheumatoid arthritic efficacy was assessed in live subjects using Complete Freund Adjuvant (CFA), formaldehyde, and turpentine oil models at doses of 80 and 160 µg/kg. The anti-rheumatoid arthritic effect of Fe₃O₄-GA/Au NPs was found to be dependent on the dosage in both turpentine oil and formaldehyde models. The highest level of activity was observed at a dosage of 160 µg/kg. The CFA model’s findings illustrated enhanced safeguarding against changes in body weight and arthritic lesions. Furthermore, Fe₃O₄-GA/Au NPs significantly improved rheumatoid factor, abnormal hematological parameters, and positively influenced histopathological and radiographic alterations. Based on the aforementioned results, it is possible to utilize the Fe₃O₄-GA/Au NPs in human subjects to address various forms of rheumatoid arthritis.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"258 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced Optoelectronic Properties of Cs2SnI6 Perovskite Through Fluorine Doping: First-Principles Calculations","authors":"Isam Allaoui, Ghizlan El Hallani, Ahmed Ouhammou, Nejma Fazouan, Mohamed Khuili, El Houssine Atmani","doi":"10.1007/s10904-024-03368-x","DOIUrl":"https://doi.org/10.1007/s10904-024-03368-x","url":null,"abstract":"<p>In this paper, we conducted a theoretical study of structural and optoelectronic properties of Cs₂SnI_6−xF_x (x = 0, 1.5, and 3) using first-principles calculations. The stability was confirmed through formation energy calculations. The electronic density demonstrated the strong character ionic of bands between Sn and (F/I) and less covalent bonds between Cs and (F/I). The calculated direct band gap was tuned with increasing the fluorine content from 1.36 eV for x = 0 to 1.46 for x = 3, which is a suitable band gap for photovoltaic applications, and all the results are in excellent agreement with the experimental data. Furthermore, the partial density of states of Cs₂SnI_6−xF_x changes significantly at the top of valence band and hence we conclude that the F doping affects the electronic band structure of Cs₂SnI₆. Besides, the optical properties such as the coefficient absorption, the transmittance, and reflectivity are systematically investigated. The rising of the fluorine content indicates an enhanced coefficient absorption in the visible region and a strong transmittance in the UV and Infra-red region. We have also calculated the static values of reflectivity, stablishing a comparison between different concentrations. Moreover, the optical band gap was computed to be in excellent agreement with the experimental results. The data presented in this paper highlight the favorable optoelectronic properties of Cs₂SnI₆ and demonstrate trends in these properties with fluorine doping, thereby facilitating the development of high-performance solar cells and other optoelectronic devices with improved efficiency.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"10 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced Performance of Perovskite Solar Cells with Tungsten-Doped SnO2 as an Electron Transport Material","authors":"Muhammad Zakir Muzakkar, Nur Aisyah Busri, Akrajas Ali Umar, La Ode Agus Salim, Maulidiyah Maulidiyah, Muhammad Nurdin","doi":"10.1007/s10904-024-03365-0","DOIUrl":"https://doi.org/10.1007/s10904-024-03365-0","url":null,"abstract":"<p>This study focuses on the synthesis and characterization of tungsten (W)-doped SnO₂ as an electron transport material (ETM) for perovskite solar cells (PSC). The aim is to enhance the performance of PSCs by improving the properties of the ETM. The W-doped SnO₂ was synthesized by dissolving SnO₂ and W in deionized water, followed by sonication. The doping was achieved using a spin-coating technique, with subsequent annealing at 350 °C for 20 min. X-ray diffraction analysis revealed characteristic peaks of SnO₂ at 2θ values of 26.53°, 33.82°, 37.67°, 51.59°, and 54.69°, alongside an additional peak at 2θ = 14.46°, indicative of successful tungsten incorporation. Field emission scanning electron microscopy confirmed the formation of a uniform electron transport layer on fluorine-doped tin oxide glass, with a thickness of approximately 44.66 nm. UV–Vis spectroscopy measurements showed that the band gap of W-doped SnO₂ was 4.38 eV. Performance evaluation revealed that the W-doped SnO₂ ETL outperformed the undoped SnO₂ ETL in PSC applications, as evidenced by significant improvements in open-circuit voltage (Voc), fill factor (FF), short-circuit current density (Jsc), and power conversion efficiency. Incorporating W into the SnO₂ ETL led to a marked increase in overall device efficiency, corroborated by a hysteresis curve demonstrating reduced J–V loss. The optimized W-doped SnO₂ ETL-based PSC achieved a notable power conversion efficiency of up to 8.02%, with Voc, Jsc, and FF reaching 0.89 V, 23.65 mA/cm², and 0.45, respectively. This study highlights the significant potential of W-doped SnO₂ as a promising ETM for enhancing the efficiency of PSCs.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"18 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of the Annealing Conditions on the Properties of Cu2ZnGeSe4 Thin Film Solar Cells","authors":"Ying Zhang, Qiaogang Song, Lang Wu, Xu Su, Xinghuan Hu, Xingliang Wang, Longxian Zhang, Juchuan Chai, Shurong Wang","doi":"10.1007/s10904-024-03361-4","DOIUrl":"https://doi.org/10.1007/s10904-024-03361-4","url":null,"abstract":"<p>Cu₂ZnGeSe₄ (CZGSe) thin-film, as materials with a wide bandgap close to the ideal bandgap for solar cells, have attracted attention. However, the efficiency of the CZGSe devices is far below the theoretical efficiency mainly due to the presence of defects and defect clusters. This study aims to determine the optimal selenization temperature and time of Cu–Zn–Ge–S precursor prepared by spin coating deposition to improve CZGSe absorption layer quality and the corresponding device performance. Specifically, the CZGSe absorber layers were selenized using a three-step method, precisely annealing controlling the conditions of the first and second selenization stages, and adjusting the temperature and time of the last stage. The study emphasizes the effects of varying annealing temperatures and duration on CZGSe absorber layer grain growth and device performance. In-depth analysis was conducted through structural and electrical characterization. The results show that the CZGSe absorber layer exhibits a denser and smoother surface under the selenization temperature and time of 560 °C and 12 min respectively, resulting in the best device efficiency (PCE) of 5.12%, with a short-circuit current density (J_SC), a fill factor (FF) and an open-circuit voltage (V_OC) of 21.89 mA/cm², 39.00% and 599.92 mV respectively.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"43 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications","authors":"Nasir Rahman, Khamael M. Abualnaja, Soufyane Belhachi, Nourreddine Sfina, Mudasser Husain, Bashar M. Al-Khamiseh, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Saeed Ullah, Rajwali Khan, Mazia Asghar","doi":"10.1007/s10904-024-03363-2","DOIUrl":"https://doi.org/10.1007/s10904-024-03363-2","url":null,"abstract":"<p>Double perovskites are promising for solar cells, thermoelectric generators, and renewable energy due to their stability, eco-friendly nature, lack of lead, and high performance. This study uses first-principles calculations to examine the structural, dynamical, elastic, and optoelectronic properties of Ba₂PrXO₆ (X = Ir, Pt) with WIEN2k code. The ferromagnetic (FM) state is more stable than the non-magnetic (NM) state for both compounds, with Ba₂PrIrO₆ having formation energy of − 1.354 being slightly more stable than Ba₂PrPtO₆ with formation energy of − 1.258. Both compounds are dynamically and mechanically stable with C₁₁ values of 305 for Ba₂PrIrO₆ and 322 for Ba₂PrPtO₆, ductile, anisotropic, resistant to plastic deformation, and exhibit ionic bonding and central force crystal characteristics. Electronic band structure calculations reveal that Ba₂PrIrO₆ behaves as a metal in both spin channels with PBE but shows direct bandgap semiconductor behavior for the spin-down channel (1.51 eV) with PBE-mBJ. Ba₂PrPtO₆ is identified as an indirect bandgap semiconductor by both methods. Both compounds show significant electronic transitions in the UV spectrum, indicating potential for UV absorption applications.</p>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"60 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142210320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}