Materials Science and Engineering: B最新文献

{"title":"Eco-friendly reduction of graphene oxide using urea: An optimized approach for high-performance rGO","authors":"Didar Ucuncuoglu ,&nbsp;Enes Bektaş ,&nbsp;İbrahim Hakkı Karakaş ,&nbsp;Mohammad Ruhul Amin Bhuiyan ,&nbsp;Haluk Korucu","doi":"10.1016/j.mseb.2025.118572","DOIUrl":"10.1016/j.mseb.2025.118572","url":null,"abstract":"<div><div>The growing demand for environmentally friendly and cost-effective approaches has accelerated the development of sustainable methods for the synthesis of reduced graphene oxide (rGO). In this study, urea was utilized as a green reducing agent for rGO synthesis, offering an alternative to conventional toxic chemicals. The synthesized rGO was comprehensively characterized using FTIR, SEM-EDS, Raman spectroscopy, XRD, BET analysis, zeta potential, and conductivity measurements. These analyses revealed key functional, structural, and morphological properties, including surface functional groups, elemental composition, carbon-to-oxygen (C/O) ratio, particle size (PS), crystallite size (CS), specific surface area (SSA), zeta potential (ZP), thermal conductivity (TC), and electrical conductivity (EC). Process optimization was performed using the Taguchi L₄(2³) orthogonal array design across nine quality parameters. Under optimal conditions, notable enhancements were achieved: C/O ratio increased by 108%, ID/IG ratio by 164%, I2D/IG ratio by 26%, CS by 75%, and SSA by 134%, while PS was reduced by 37%. Furthermore, ZP and TC increased by 58% and 33%, respectively, whereas EC was reduced by 97%. These findings demonstrate the potential of urea as a sustainable and effective reducing agent in the production of high-performance rGO materials.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"322 ","pages":"Article 118572"},"PeriodicalIF":3.9,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144570518","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":"Ultra-broadband electromagnetic shielding properties of Cu/Ni coatings on CFRP","authors":"Ling Yuanzhi,&nbsp;Yi Siguang,&nbsp;Shen Yingming,&nbsp;Bao Sijie,&nbsp;Gao Ziang,&nbsp;Wu Chaoyi,&nbsp;Lu Wenzhuang","doi":"10.1016/j.mseb.2025.118539","DOIUrl":"10.1016/j.mseb.2025.118539","url":null,"abstract":"<div><div>In view of the increasingly frequent electromagnetic interference(EMI) problem of unmanned aerial vehicles (UAVs) and electronic information equipment, the study of metal coating on carbon fiber reinforced plastic(CFRP) that is resistant to ultra-broadband EMI has become an important research direction in the field of electromagnetic protection. In this paper, an electromagnetic shielding coating system of CFRP substrate with high efficiency and ultra-broadband electromagnetic shielding performance is studied. A Cu/Ni gradient coating system with high efficiency electromagnetic loss is prepared by using an electroless plating Cu-electroplating Ni composite process. The research systematically examines the variation patterns of electromagnetic parameters and elucidates the electromagnetic loss mechanisms of the Cu/Ni coating system on the CFRP. The 8.49 µm Cu-Ni-Cu-Ni ultra-thin coating has a peak shielding performance of 60.3 dB in the X-band and 42.8 dB in the Ku-band. The electromagnetic shielding performance is 10–20 dB higher than millimeter-level materials such as hydrogel. Experimental results show that the Cu-Ni-Cu-Ni gradient coating system constructs a conductive network through interface electromagnetic coupling to regulate impedance matching and spatial polarization mechanisms, thereby improving ultra-broadband electromagnetic shielding performance. This paper provides a theoretical basis and technical approach for the development of a new generation of lightweight broadband electromagnetic shielding materials and has important engineering application value for improving the electromagnetic shielding capability of electronic information equipment.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"322 ","pages":"Article 118539"},"PeriodicalIF":3.9,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563982","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 varying auxiliary antennas on the photo-physical and magnetic attributes of Eu3+ complexes","authors":"Vinti Ghangas,&nbsp;Aarti Singh,&nbsp;Priya Dixit,&nbsp;Sukhbir Singh,&nbsp;Seema Bhayana,&nbsp;Savita Khatri","doi":"10.1016/j.mseb.2025.118575","DOIUrl":"10.1016/j.mseb.2025.118575","url":null,"abstract":"<div><div>This manuscript reports the preparation of heteroleptic europium complexes with formulation of [Eu (DHMB)₃L’], where L’ stands for neutral auxiliary antennas of different denticities by adopting liquid − assisted grinding approach. The detailed explanation of the bonding environment surrounding the Eu³⁺ ion were expounded using various spectroscopic methods such as FTIR, NMR (¹³C and ¹H), EDAX, FESEM, XRD, CV, and elemental analysis. The thermal stability of complexes was recorded up to 200–210 ˚C, which indicates the applicability of these complexes in the photovoltaic domain. LAS fitting was implemented to interpret some magnetic parameters which indicates that our synthesized complexes are soft − magnetic materials with paramagnetic characteristics, and possess a single domain structure with modified anisotropic nature (R &lt; 0.5). The visualization of latent fingerprints was accomplished under UV- illumination at 370 nm. The average crystalline size of the prepared complexes was calculated to be in the range of 5.75 nm to 13.01 nm. The band − gap assessed through Tauc’s plot reveals the materiality of complexes in wide-gap semiconductors, which lie in the range of 2.470–2.577 eV and are in concordance with the calculated electrochemical band gap. The PL study, color co-ordinates in red region of CIE-chart and CCT metrics &lt; 3000 K divulged that these luminescent materials could act as magnificent candidates for warm light sources emitting in the red spectrum. The calculated branching ratio of <strong>∼</strong> 72 % for the most intense peak (Δ J = 2) unveils this transition as a potential laser. Decay time (τ), luminescence efficiency (ϕ) and J-O intensity parameters (Ω₂, Ω₄) were also elucidated. The value of Ω₂ surpassed that of Ω₄ indicating the presence of Eu³⁺ in a ligand field with high polarizability.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"322 ","pages":"Article 118575"},"PeriodicalIF":3.9,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548625","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":"Yoking Pr6O11 high-k dielectrics for enhanced charge control in MIS optoelectronics","authors":"T. Akila ,&nbsp;V. Balasubramani ,&nbsp;P. Gayathri ,&nbsp;M. Aslam Manthrammel ,&nbsp;Mohd Shkir","doi":"10.1016/j.mseb.2025.118569","DOIUrl":"10.1016/j.mseb.2025.118569","url":null,"abstract":"<div><div>Flake-like MIS-type Schottky diode have gained significant attention for next-generation optoelectronic applications due to their enhanced light absorption, mechanical stability, and efficient charge transport. In this study, MIS Schottky barrier diodes were fabricated using Pr₆O₁₁ thin films as the interfacial layer, synthesized via Jet Nebulizer Spray Pyrolysis [JNSP]. X-ray diffraction confirmed the formation of the cubic fluorite phase, with crystallite size increasing at elevated deposition temperatures. FE-SEM analysis revealed a morphological evolution from grain-like particles to well-defined flake-like structures at 450°C. Optical measurements showed a increase in the optical band gap from ∼ 3.88 eV to 4.00 eV with temperature. EDX and XPS confirmed the presence of Pr³⁺/Pr⁴⁺ mixed valence states, indicative of non-stoichiometric composition. The Cu/Pr₆O₁₁/n-Si device exhibited a measurable photodetection response, with detectivity enhanced at 450 °C. To calculate responsivity and external quantum efficiency, demonstrate the material’s potential for optoelectronic applications and improve to achieve device performance.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"321 ","pages":"Article 118569"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534261","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":"Photocatalytic degradation of dyes using DVT grown cobalt doped ReSe2: Unveiling its evolving photocatalytic potential","authors":"Trusha D. Ahir ,&nbsp;Riddhi B. Palan ,&nbsp;Sanjay A. Bhakhar ,&nbsp;Shivam Sharma ,&nbsp;G.K. Solanki","doi":"10.1016/j.mseb.2025.118573","DOIUrl":"10.1016/j.mseb.2025.118573","url":null,"abstract":"<div><div>Water pollution plays a major role in environmental pollution and is a serious issue to be resolved to sustain the earth &amp; healthy life on the globe. Amongst, dyeing industries play a crucial role in contributing to the negative effects on the water ecosystem. Herein, we introduce DVT-grown Co_xRe_1-xSe₂(x = 0, 0.25) catalysts for the photocatalytic degradation of the toxic dyes discharged from industries for water remediation. The synthesized catalysts using the Direct Vapor Transport (DVT) technique were characterized using like X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Analysis (EDAX), Raman spectroscopy, UV–visible spectroscopy &amp; X-ray Photoelectron Spectroscopy (XPS) to study their structural, morphological, elemental, vibrational, optical and electronic properties respectively. Photocatalytic experiments were carried out for the degradation of various organic dyes like Methylene Blue (MB), Malachite Green (MG), Acridine Orange (AO) &amp; Methyl Orange (MO) under visible light illumination of a 23 W LED bulb. Among these, Co_0.25Re_0.75Se₂ catalyst showed the highest efficiency in degrading 98 % of AO dye in just 60 min revealing its efficient catalytic properties. Initial and final values of Chemical Oxygen Demand (COD) were also carried out. The photocatalytic efficiency with varying pH was obtained. Recyclability experiments confirmed the stability of catalysts essential for practical applications. Hydroxyl radicals and holes were found to be responsible for the degradation as output by the trapping experiment. Thus, these findings suggest Co_xRe_1-xSe₂(x = 0, 0.25) catalysts to be promising for water remediation.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"322 ","pages":"Article 118573"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548624","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":"Engineered nanographene-based networks for versatile single-atom catalysts: CO2 electrolysis and hydrogen evolution","authors":"Hazem Abdelsalam ,&nbsp;Zhilong Wang ,&nbsp;Nahed H. Teleb ,&nbsp;Mahmoud A.S. Sakr ,&nbsp;Omar H. Abd-Elkader ,&nbsp;Qinfang Zhang","doi":"10.1016/j.mseb.2025.118576","DOIUrl":"10.1016/j.mseb.2025.118576","url":null,"abstract":"<div><div>This study explores the potential of single-atom catalysts (SACs) supported by nanographene networks for efficient CO₂ reduction and hydrogen evolution reactions (HER). We examine the stability, electronic, and catalytic properties of SACs using 4d/ 5d transition metals. DFT calculations reveal exceptional stability (formation energy ∼ −7.5 eV) and optimized electronic properties, with the band gap reducing from 1.63 eV (pristine) to 0.88 eV upon metal anchoring. Strategic metal placement enhances catalytic performance: Mo at pore sites achieves superior CO₂ reduction, while Tc/La exhibits near-ideal HER activity (ΔG ∼ 0.11 eV). Ru-, Rh-, Pd-, Ag-, and Pt-SACs selectively produce CO (Ru limiting potential: −0.23 V), with Mo/W emerging as cost-effective alternatives for CO/CH₃OH generation. These findings establish design frameworks for tunable SACs in sustainable energy applications.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"321 ","pages":"Article 118576"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548688","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":"Excellent extraction and transportation of photoexcited CdS charges using bi-functional reduced ZnO nanorods for enhanced interface stability and photoelectrochemical activity","authors":"Uzma Naz ,&nbsp;Jaweria Ambreen ,&nbsp;Asad Mumtaz ,&nbsp;Hina Sajid ,&nbsp;Sabahat Sardar ,&nbsp;Samiullah Khan ,&nbsp;Syafiqah Saidin ,&nbsp;Mohammad Rafe Hatshan ,&nbsp;Mujeeb Khan","doi":"10.1016/j.mseb.2025.118568","DOIUrl":"10.1016/j.mseb.2025.118568","url":null,"abstract":"<div><div>Reduced ZnO (R-ZnO) nanorods (NRs) effectively improved the PEC efficiency by promoting charge separation and transport within the CdS/R-ZnO NRs photoelectrode. The CdS/R-ZnO NRs heterostructure exploits molecular extrinsic defects created by ZnO reduction, enabling efficient collection of photoexcited charges from CdS as a sensitizer. The optimized photoanode (15-CdS/R-ZnO NRs) achieved a highest photocurrent density of 5.28 mA/cm² at 1.23 V (RHE), which is 15 times higher than pristine ZnO NRs (0.34 mA/cm²) and 3 times greater than 15-CdS/ZnO NRs (1.65 mA/cm²). Photoluminescence spectroscopy demonstrated a significantly reduced electron-hole recombination rate, while electrochemical impedance spectroscopy (EIS) revealed a minimal charge transfer resistance (Rct) of 2.49 kΩ under illumination. Additionally, the photoanode displayed an exceptional donor density of 1.9 × 10²¹ cm⁻³ and a prolonged carrier lifetime of 113.7 s. These findings paved the way to utilize defect engineering to enhance existing type-II, and S-scheme based photocatalysts.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"321 ","pages":"Article 118568"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144534262","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":"Advances in bioinspired hydrophobic materials: From surface engineering to multifunctional applications","authors":"Wei Zong ,&nbsp;Bixue Gao ,&nbsp;Bing Qu ,&nbsp;Shuang Han ,&nbsp;Xunan Zhang","doi":"10.1016/j.mseb.2025.118564","DOIUrl":"10.1016/j.mseb.2025.118564","url":null,"abstract":"<div><div>Hydrophobic materials hold significant promise for diverse applications owing to their unique interfacial properties. As technology advances, researchers increasingly draw inspiration from nature to address sustainability challenges. Biological models, such as the exceptional hydrophobicity of lotus leaves and the water-repellent mechanisms of water striders have become cornerstone paradigms for biomimetic material design, driving innovations in surface engineering. Hydrophobic materials achieve extreme repulsion of water by combining surface micro-nano structures, thus giving birth to superhydrophobic materials. This review systematically evaluates both established and emerging fabrication techniques for bioinspired hydrophobic materials, highlighting their cutting-edge applications in oil–water separation, textile engineering, anti-icing coating, flame retardant, microplastics separation, heavy metals removal, food packaging, biomedical-wound dressings, and flexible electronics/optical devices. Superhydrophobic materials, due to their extreme water repellency and multi-functionality, can solve the bottleneck problems of traditional materials in humid environments.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"322 ","pages":"Article 118564"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548626","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":"Exploring the physicochemical properties of photocatalytic titanium dioxide and Zr-doped titanium dioxide films exposed to a carbon-polluting process","authors":"K.M. Sequeira ,&nbsp;L.E. Morinigo ,&nbsp;G. Suarez ,&nbsp;M. Manrique Olguin ,&nbsp;L.R. Pizzio ,&nbsp;F.P. Cometto ,&nbsp;G. Bertolini ,&nbsp;M.R. Tejerina","doi":"10.1016/j.mseb.2025.118546","DOIUrl":"10.1016/j.mseb.2025.118546","url":null,"abstract":"<div><div>This study aims to evaluate the impact of exposure to a carbon-rich atmosphere on the physicochemical properties of TiO2 thin films, focusing on their optical and photocatalytic behavior. We also evaluate whether 5 % Zr doping (Zr/Ti atomic ratio) mitigates carbon contamination effects by stabilizing the anatase phase and improving charge separation. X-ray analysis confirmed the anatase phase in all the films. UV–Vis spectroscopy revealed a slight band gap reduction after 3 h: from 3.29 ± 0.01 eV to 3.24 ± 0.01 eV (TiO2) and from 3.39 ± 0.01 eV to 3.30 ± 0.01 eV, (Zr-doped TiO2) respectively. X-ray Photoelectron Spectroscopy confirmed Ti4+, Zr4+, and surface carbon species, with chemical state changes after thermal treatment. Photocatalytic tests showed that the apparent rate constant decreased with treatment time: for TiO2 from 8.6 <strong>×</strong> 10⁻⁴ min⁻¹ to 1.9 <strong>×</strong> 10⁻⁴ min⁻¹, and for Zr-doped TiO2 from 1.35 <strong>×</strong> 10⁻⁴ min⁻¹ to 3.96 <strong>×</strong> 10⁻⁴ min⁻¹. The results demonstrated decreased activity due to carbon contamination, partially mitigated by Zr doping.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"321 ","pages":"Article 118546"},"PeriodicalIF":3.9,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522476","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":"DFT study on narrow band gap double perovskites M2SbAuCl6 (M=Cs,K,Rb) for optoelectronic and thermoelectric applications","authors":"Mahalakshmi P. ,&nbsp;Hannah Jeniffer I. ,&nbsp;Nandhakumar Eswaramoorthy ,&nbsp;Punithavelan N. ,&nbsp;Abdullah N. Alodhayb ,&nbsp;Khalid E. Alzahrani ,&nbsp;Saravanan Pandiaraj ,&nbsp;Sudharsan J.B.","doi":"10.1016/j.mseb.2025.118483","DOIUrl":"10.1016/j.mseb.2025.118483","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In the present study, we studied the structural, mechanical, optoelectronic and transport properties of lead-free narrow band gap double perovskites &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;Sb&lt;/mi&gt;&lt;mi&gt;Au&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Cl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;Cs&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;Rb&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; within the realm of density functional theory. Here, two different exchange-correlation functionals such as generalized gradient approximation and Trans Blaha-modified Becke-Johnson were used for self-consistency field calculation. The mechanical analysis indicates that these double perovskites are ductile, with elastic constants satisfying the Born-Huang stability criteria. The calculated Vicker’s hardness shows that &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;SbAuCl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; is harder than &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Cs&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;SbAuCl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Rb&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;SbAuCl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. Electronic property calculations confirm the semiconducting behavior of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;Sb&lt;/mi&gt;&lt;mi&gt;Au&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Cl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;Cs&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;Rb&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; with narrow band gaps around 0.2 eV(Generalized gradient approximation) and 1.1 eV(Trans Blaha-modified Becke-Johnson). We also explored optical properties including absorption coefficient, dielectric response and electrical conductivity; that well infers the absorption capability of the materials in ultraviolet and visible region. Additionally, the thermoelectric property of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;Sb&lt;/mi&gt;&lt;mi&gt;Au&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Cl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;Cs&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;Rb&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; has also been studied, in which the materials exhibit high figure of merit values of 2.55, 2.27 and 2.43 at 500 K, 400 K and 400 K respectively. Our theoretical study suggests that &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;Sb&lt;/mi&gt;&lt;mi&gt;Au&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;Cl&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mi&gt;Cs&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;Rb&lt;/mi&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; are suitable candidates ","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"321 ","pages":"Article 118483"},"PeriodicalIF":3.9,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522477","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}