Journal of Inorganic and Organometallic Polymers and Materials最新文献

{"title":"Copper-Based Metal–Organic Framework: Synthesis, Characterization and Evaluation for the Hydrogenation of Furfural to Furfuryl Alcohol","authors":"Pamela S. Moyo,&nbsp;Gift Mehlana,&nbsp;Leah C. Matsinha,&nbsp;Banothile C. E. Makhubela","doi":"10.1007/s10904-024-03163-8","DOIUrl":"10.1007/s10904-024-03163-8","url":null,"abstract":"<div><p>A novel <b>Cu-MOF</b> was synthesized at room temperature from commercially available and inexpensive reagents. The pre-catalyst was characterized using X-ray photoelectron spectroscopy, high-resolution transmission electron microscopy, inductively coupled plasma-optical emission spectroscopy, Fourier transform-infrared spectroscopy, powder X-ray diffraction, Brunauer-Emmet-Teller (BET) and scanning electron microscopy-energy dispersive X-ray spectroscopy. The <b>Cu-MOF</b> was characterized as microporous material with BET surface area and pore volume of 7.47 m²/g and 0.27 cm³/g, respectively, and is stable in most solvents. The MOF was evaluated as a heterogeneous catalyst for the hydrogenation of furfural to furfuryl alcohol (FA). <b>Cu-MOF</b> exhibited a high conversion of FF (76%) with selectivity towards FA (100%) at 140 °C, 50 bar for 24 h. The MOF was reused four consecutive times with a loss in catalytic performance. The decrease in catalytic activity could be attributed to the formation of inactive Cu(0) as revealed by HR-TEM and XPS studies. The HR-TEM of spent <b>Cu-MOF</b> showed a uniform particle size diameter of 3.5 nm. This work is significant in providing new strategies for the design and fabrication of highly selective MOF catalysts for the FF upgrading.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2257 - 2273"},"PeriodicalIF":3.9,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10904-024-03163-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green Synthesis of Silver Nanoparticles Using Chitosan in Carbonic acid Solutions: Effect of Pressure and Temperature on the Structure and Antimicrobial Properties","authors":"Ivan S. Chaschin,&nbsp;Evgenii I. Perepelkin,&nbsp;Eduard E. Levin,&nbsp;Sergey S. Abramchuk,&nbsp;Nelya M. Anuchina,&nbsp;Olga A. Kizas,&nbsp;Yulia V. Ryzhova,&nbsp;Natalia P. Bakuleva","doi":"10.1007/s10904-024-03212-2","DOIUrl":"10.1007/s10904-024-03212-2","url":null,"abstract":"<div><p>Composite chitosan films containing stabilized silver nanoparticles were synthesized using aqueous solutions of carbonic acid (i.e., water saturated with carbon dioxide) under varying pressure (6–50 MPa) and temperature conditions (25–90 °C). Carbonic acid is a biocompatible and antimicrobial medium. The influence of various factors, such as the molar ratio of chitosan to silver, pressure variations, and temperature, on the structural properties of the composite chitosan/silver composites was studied systematically using transmission electron microscopy (TEM) and X-ray diffractometry (XRD). A correlation was identified between the characteristics of the water saturation with carbon dioxide (pressure and temperature of the carbonic acid solution) and the structural features of the composite films. All films exhibited small silver nanoparticles measuring 1–2 nm in diameter. At specific pressure and temperature values, a phase of larger nanoparticles with sizes in the tens of nanometers was also present within the chitosan matrix. The relationship between the structure of the produced films and their antimicrobial properties has been established.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2287 - 2299"},"PeriodicalIF":3.9,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900777","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":"Exfoliated Tungsten Disulfide-Polypyrrole Nanocomposites","authors":"Michael Kozma,&nbsp;Rabin Bissessur,&nbsp;Bowen Gao,&nbsp;Douglas C. Dahn","doi":"10.1007/s10904-024-03388-7","DOIUrl":"10.1007/s10904-024-03388-7","url":null,"abstract":"<div><p>Exfoliated tungsten disulfide-polypyrrole nanocomposites were synthesized <i>via</i> an in-situ polymerization method and characterized by techniques such as powder X-ray diffraction, thermogravimetric analysis, Seebeck coefficient, and electronic conductivity measurements. The electronic conductivity was found to decrease as the mass % of tungsten disulfide (WS₂) in the nanocomposites was increased. The Seebeck coefficients on the synthesized materials were small and positive, suggesting that the bulk polypyrrole and synthesized nanocomposites were p-type conductors. Addition of WS₂ to the polypyrrole showed no changes in thermal stability. This paper is the first to explore the electronic conductivity and thermopower properties of exfoliated tungsten disulfide-polypyrrole nanocomposites.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2565 - 2573"},"PeriodicalIF":3.9,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900779","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":"Exploration of Promising Ferromagnetism and Unravelling Ultralow Lattice Thermal Conductivity in Lead-Free Double Perovskite Halides for Semiconductor Spintronics and Green Technologies","authors":"Saveer Ahmad Khandy,&nbsp;Majed Y. Almashnowi,&nbsp;Hanan A. Althobaiti,&nbsp;Imen Kebaili","doi":"10.1007/s10904-024-03372-1","DOIUrl":"10.1007/s10904-024-03372-1","url":null,"abstract":"<div><p>In this report, an extensive computational study has been conducted via density functional theory based on the full-potential linearized augmented plane wave (FP-LAPW) on Pb-free FM halide semiconductors Na₂GeVCl₆ and Na₂GeVBr₆ to realize them for advanced spintronic and sustainable energy applications. Initially, the computational procedure was established to calculate their system energy by performing the structural optimization upon the state-of-the-art Brich Murnaghan equation of state which encapsulates the least amount of stabilization energy in the ferromagnetic (FM) in contrast to their competing non-magnetic (NM) phase. Meanwhile, these alloys have been accessed in terms of mechanical stability by evaluating three stiffness constants (C_ij,s) describing ductile nature. More likely, the electronic structure of these systems has been verified with the help of Perdew-Burke-Ernzerhof Generalized gradient approximation (PBE-GGA) followed by Spin–orbit coupling (SOC) and along the Tran-Blaha modified Becke-Johnson (TB-mBJ). Furthermore, their electronic structures trigger a net integer magnetic moment of 3<b>μ</b>_<b>B</b> mostly arising from triply degenerate V-atom having a d³ configuration. Subsequently, the thermoelectric and thermodynamical parameters has been keenly studied under BoltzTraP and Gibbs2 Packages respectively. Meanwhile, the ultra-low suppressed value lattice thermal conductivity (κ_L) for Na₂GeVC<i>l</i>₆ (0.17 W/mK) and Na₂GeVBr₆ (0.14 W/mK) at room temperature is quite noticeable. In nutshell, our designed Pb-free FM halide semiconductors with diminished thermal conductivity and decent value of figure of merit (ZT) equal to unity (1) would turn their supportive stand in green energy harvesting technologies.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2425 - 2439"},"PeriodicalIF":3.9,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900778","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":"Ecofriendly k-Carrageenan-Based Hydrogel with Strong Adsorption and Higher Abilities to Remove Crystal Violet from Aqueous Solution: Thermodynamic, Isotherm and Kinetic Investigation","authors":"Aseel M. Aljeboree,&nbsp;Ayad F. Alkaim,&nbsp;Shaymaa Abed Hussein,&nbsp;Forat H. Alsultany,&nbsp;Mohammed Abed Jawad","doi":"10.1007/s10904-024-03434-4","DOIUrl":"10.1007/s10904-024-03434-4","url":null,"abstract":"<div><p>A semi-natural composite of k-Carrageenan and zinc oxide as a natural bio-polymer was prepared using a free radical copolymerization method. The k-carrageenan grafted poly (acrylic acid-co-acrylamide)/ZnO hydrogel nanocomposite is prepared by using N, N-methylene bis-acrylamide (MBA) as a cross-linked, and potassium persulfate (KPS) as initiator, the prepared surface using for the removal of the cationic dye crystal violet (CV) as a model of textile dyes pollutant from aqueous solutions. The hydrogel nanocomposite was characterized using XRD, FTIR, FE-SEM, HRTEM, and BET, which established a successful synthesis of the nanocomposite. Results show the prepared nanocomposite had a high swelling percentage of 3450%. The best removal efficiency is 93.23% for 600 mg/L at the adsorbent doses of 0.06 g/100 ml at an equilibrium time of 60 min. The fitting of equilibrium data to the Freundlich isotherm model best represents the adsorption of CV dye onto nanocomposite with a maximum multilayer adsorption efficiency of 932.22 mg/g. The pseudo-first-order and pseudo-second-order, chemisorption, and intra-particle diffusion kinetic models were applied to test the experimental result, and the first-order kinetic exhibited the best fit for the kinetic studies. Thermodynamic parameters were calculated to confirm that the adsorption process was endothermic and spontaneous. Additionally, the results showed that the nanocomposite could be effectively recycled for six consecutive cycles, with high efficiency for removing CV dye. Therefore, the nanocomposite proves to be a cost-effective and environmentally friendly option for removing CV from water solutions.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2921 - 2942"},"PeriodicalIF":3.9,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900842","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":"Stationary and Dynamic Sorption of 141Ce(III) and 152+154Eu(III) Using Alginate–Gypsum Bio-composite Beads","authors":"Zakaria A. Mekawy,&nbsp;G. A. Dakroury,&nbsp;S. I. Moussa","doi":"10.1007/s10904-024-03401-z","DOIUrl":"10.1007/s10904-024-03401-z","url":null,"abstract":"<div><p>This study introduces a novel Alginate–Gypsum bio-composite, synthesized at a 2:1 weight ratio, as an effective sorbent for Eu(III) and Ce(III) ions in aqueous solutions. Optimal conditions (pH 3, 5-h contact time) yielded 98% sorption efficiency for both ions in single batch systems (50 mg L⁻¹, 20 °C). In binary systems, the composite adsorbed 33.04% of Ce(III) and 47.26% of Eu(III) (mg L⁻¹, 20 °C). Dynamic column system showed 80.297% Ce(III) and 77.5% Eu(III) sorption. The process was endothermic, spontaneous, and best described by a quasi-nth order kinetic model. The sorption process was best described by the quasi-nth order kinetic model, with Eu(III) sorption aligning with the Langmuir and Sips models, and Ce(III) sorption following the Redlich–Peterson and Sips models. Desorption was highly efficient, with up to 99% for Eu(III) and 97% for Ce(III) using 0.1 M EDTA.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2622 - 2642"},"PeriodicalIF":3.9,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10904-024-03401-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Copper (II) Complex Immobilized on Magnetic Nanoparticles Modified with 2,3-Diaminopropanoic Acid as a Novel and Ecofriendly Catalyst for Synthesis of 3,4-Dihydropyrimidin-2-(1H)One Derivatives","authors":"Mostafa R. Abukhadra,&nbsp;Mehdi Tlija,&nbsp;Li-Yuan Chang","doi":"10.1007/s10904-024-03343-6","DOIUrl":"10.1007/s10904-024-03343-6","url":null,"abstract":"<div><p>In this method, we presented an attractive and efficient methodology for the preparation of 3,4-dihydropyrimidin-2-(1H)one derivatives through Biginelli reaction of aromatic aldehydes, 1,3-dicarbonyl compounds and urea or thiourea in the presence of Fe₃O₄@SiO₂-AP/Diamine-Cu(II) nanocomposite as a novel magnetically recoverable catalyst in ChCl-Urea as green solvent. The Fe₃O₄@SiO₂-AP/Diamine-Cu(II) nanocatalyst was constructed by simple method via available materials and its structure was well identified by several analysis. Under this method, a wide range of aromatic aldehydes with electron-donating and electron-withdrawing substituents on the benzene ring were evaluated in these reactions, and in all cases the products were synthesized with very high yields. The presented method has a series of noteworthy features, which can be mentioned as follows: synthesis of products with very high yields, reaction in ChCl-Urea as a green solvent, applicability of the catalytic system for a wide range of aldehydes, simple preparation of catalyst, simple separation of catalyst, high reusability of catalyst, good identification of catalyst structure and synthesized products.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2406 - 2424"},"PeriodicalIF":3.9,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900790","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":"Synthesis and Tuning the Morphological, Structural, Optical and Dielectric Features of SiO2/CuO Futuristic Nanocomposites Doped PVA–PEG for Optoelectronic and Energy Storage Applications","authors":"Majeed Ali Habeeb,&nbsp;Idrees Oreibi,&nbsp;Rehab Shather Abdul Hamza,&nbsp;Fellah Mamoun","doi":"10.1007/s10904-024-03334-7","DOIUrl":"10.1007/s10904-024-03334-7","url":null,"abstract":"<div><p>This work is essential for the advancement of nanocomposite technology, with substantial societal ramifications. The evolution of economically viable and high-performing nanocrystals (NCs) may result in the creation of more efficient and adaptable optoelectronic devices, hence contributing to technical progress and economic advantages. The (PVA–PEG–SiO₂/CuO) nanocomposites have been produced using a casting method. Optical microscopy has allowed us to observe that the (SiO₂/CuO) NMs create a connected network within the NCs, in contrast to the pure (PVA–PEG). The FTIR ray displays changes in the position of peaks and variations in shape and size. The findings of the optical characteristics indicate a significant increase in absorption by approximately 2275% at a wavelength of 550 nm. Additionally, the energy gap experienced a decrease of roughly 57% (from 4.37 to 2.80 eV) for allowed indirect transitions and 120% (from 1.68 to 3.69 eV) for forbidden indirect transitions. An experimental and theoretical investigation explored the optical characteristics of (PVA–PEG–SiO₂/CuO) NCs. As the concentration of (SiO₂/CuO) nanoparticles rose, several optical characteristics of the pure (PVA–PEG) material demonstrated an upward trend. Based on the electrical properties of alternating current, it can be observed that as the frequency (f) increases, the dielectric [constant (ε′) and loss (ε″)] of NCs diminish. However, these values increase as nanomaterials (NMs) concentration increases. The ε′ and σ_a.c (electrical conductivity) of the (PVA–PEG) increased by approximately 101% (from 0.60 to 1.20) and 173% (from 1.25 × 10^–11 to 3.41 × 10^–11), respectively, when the amount of (SiO₂/CuO) reached 6% by weight at a frequency of 100 Hz. The obtained results indicated that the doping (PVA–PEG) with (SiO₂/CuO) NMs improved the structural and electrical characteristics, which made the (PVA–PEG–SiO₂/CuO) nanostructures promising materials for a wide range of optoelectronic devices, including but not limited to solar cells, transistors, electronic gates, photovoltaic cells, lasers, diodes, and other related fields. The results of the pressure sensor application showed that the (PVA–PEG–SiO₂/CuO) nanostructures have high sensitivity for pressure with excellent flexibility and high environmental resistance compared to other sensors.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2391 - 2405"},"PeriodicalIF":3.9,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900826","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":"Controlled Biosynthesis of Zinc Oxide Nanoparticles Using Plant Extracts: A Box-Behnken Design for Size Optimization","authors":"Maroua Derki,&nbsp;Soukaina Tidjani,&nbsp;Mohammed Tayeb Oucif Khaled,&nbsp;Nour-El Houda Derki,&nbsp;Mohammed Laid Tedjani,&nbsp;Mohammed Sadok Mahboub","doi":"10.1007/s10904-024-03379-8","DOIUrl":"10.1007/s10904-024-03379-8","url":null,"abstract":"<div><p>This study employed a green and sustainable approach to biosynthesize zinc oxide nanoparticles (ZONPs) using a mixture of <i>Anastatica hierochuntica L</i> and <i>Solenostemma argel</i> plant extracts. The primary aim was to address the common challenges of uncontrolled nanoparticle size in biosynthesis and the inefficiencies of traditional optimization methods. To achieve this, the Box-Behnken design (BBD) of the response surface methodology (RSM) was utilized to systematically investigate the effects of three key synthesis parameters: zinc acetate concentration (ZA-C), reaction temperature (REA-T), and annealing temperature (AN-T) on ZONP size. The successful synthesis of pure ZONPs with a hexagonal crystal system and a band gap of 3.26 eV was confirmed through various characterization techniques including ultraviolet-visible spectroscopy (UV-Vis), fourier transform Infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive x-ray spectroscopy (EDX). The synthesized ZONPs exhibited spherical or slightly elongated shapes with sizes ranging from 66 nm to 32 nm. Statistical analysis validated the generated quadratic model, which accurately predicted and fit the experimental data, with a predicted R² of 95.42% and an adjusted R² of 97.93%. ANOVA results indicated that ZONPs size is significantly affected by all the investigated parameters as well as their interactions, except for the REA-T and AN-T interaction. Utilizing numerical optimization and the desirability function, the optimal conditions yielded a minimum size of 31 nm. This study successfully demonstrates the efficiency of RSM in controlling ZONPs size produced <i>via</i> the biosynthesis method, suggesting potential for future research to include additional parameters for further refinement of NPs size control.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 4","pages":"2466 - 2486"},"PeriodicalIF":3.9,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143900886","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":"Exploring K2MAuI6 (M = Sc, Y) Double Perovskite Halides for Solar Cells: Insights from DFT-Based Investigations","authors":"Anjali Kumari,&nbsp;P. P. Paroha,&nbsp;Jisha Annie Abraham,&nbsp;Mumtaz Manzoor,&nbsp;Abhishek Kumar Mishra,&nbsp;Mohammad Rashid Khan,&nbsp;Yedluri Anil Kumar,&nbsp;Ramesh Sharma","doi":"10.1007/s10904-024-03375-y","DOIUrl":"10.1007/s10904-024-03375-y","url":null,"abstract":"<div><p>Double-perovskite halides are believed to satisfy the requirements for resolving energy scarcity concerns and can be valuable materials for generating renewable energy. Research on these halides could therefore be useful for solar cell and thermoelectric device applications. In the current work, DFT calculations based on the FP-LAPW technique were used to investigate the physical parameters of K₂MAuI₆ (M = Sc, Y) double perovskite halides for applications in renewable energy devices. The studied halides are structurally and thermodynamically stable in the cubic phase, as shown by the computed Goldschmidt’s tolerance factor and formation energy. Pugh and Poisson ratios are measured, and mechanical properties are analysed to show that the material is ductile. Furthermore, we computed bandgaps with and without spin orbit coupling (SOC) using electrical properties. To obtain corrected bandgap values with respect to experimental data, we used modified Becke–Johnson potentials to compute the bandgap values of K₂ScAuI₆(E_g = 1.92 eV) and K₂YAuI₆ (E_g = 1.98 eV). This suitable electrical bandgap results in high visible and UV light absorption. As a result, the optical characteristics exhibit a significant absorption coefficient (𝛼(𝜔) ≈ 1.5 × 105 cm − 1 for K₂ScAuI₆and 1.4 × 105 cm − 1 for K₂YAuI₆, substantial conductivity and minimum reflectivity. These materials shows brittle nature showing Pugh ratio of K₂ScAuI₆ (5.40) is stiffer than K₂YAuI₆ (2.57) also anisotrophic nature of the compounds. These halides have the best light absorption in the UV-visible range, according to our computed optical parameter data, which amply demonstrates their appropriateness for solar cell applications. Transport parameters were analysed against chemical potential, carrier concentration, and temperature using the power factor (PF), thermal conductivity, figure of merit, electrical conductivity, and Seebeck coefficient. Our findings can pave a way for the future experimental study which aimed to assess these double perovskites structures for energy applications.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 3","pages":"2186 - 2201"},"PeriodicalIF":3.9,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801235","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}