Materials Chemistry and Physics最新文献

{"title":"Strong out-of-plane magnetic anisotropy and elevated Curie temperatures in 2D ferromagnets NiSi2N4, NiGe2N4, and Janus NiSiGeN4","authors":"Lahcen Aznague ,&nbsp;Hanane Lahraichi ,&nbsp;Zakaryae Haman ,&nbsp;Moussa Kibbou ,&nbsp;Ismail Essaoudi ,&nbsp;Georges Bouzerar ,&nbsp;Abdelmajid Ainane","doi":"10.1016/j.matchemphys.2026.132053","DOIUrl":"10.1016/j.matchemphys.2026.132053","url":null,"abstract":"<div><div>We investigate the electronic, magnetic, and thermal properties of NiSi<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>, NiGe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>, and NiSiGeN<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> monolayers using DFT, <span><math><mrow><mi>D</mi><mi>F</mi><mi>T</mi><mo>+</mo><mi>U</mi></mrow></math></span>, and Monte Carlo simulations. Phonon dispersion calculations and ab initio molecular dynamics confirm their dynamical and thermal stability. All compounds exhibit metallic character with large out-of-plane magnetic anisotropy energies (467.03, 440.49, and 250.44 345 <span><math><mi>μ</mi></math></span>eV, respectively) and Curie temperatures ranging from 375–405 K, which can be further enhanced to 435–440 K under an external magnetic field. We also explore the impact of carrier doping on their magnetic properties. Remarkably, hole doping drives NiSi<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>, NiGe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>, and NiSiGeN<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> monolayers from the ferromagnetic ground state into an antiferromagnetic order, whereas electron doping increases the critical temperature. These results underscore their promise as robust, room-temperature spintronic materials capable of operating under extreme conditions.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132053"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996258","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 investigation of borophene monolayer as a highly sensitive and selective biosensor for liver cancer biomarkers","authors":"Birrah Fatima ,&nbsp;Tayyaba Tehreem ,&nbsp;Maria Abid ,&nbsp;Swera Khalid ,&nbsp;Saleh S. Alarfaji ,&nbsp;Muhammad Isa Khan","doi":"10.1016/j.matchemphys.2026.132073","DOIUrl":"10.1016/j.matchemphys.2026.132073","url":null,"abstract":"<div><div>This study explores the adsorption characteristics of volatile organic compounds (VOCs) associated with liver cancer biomarkers on pristine Borophene nanosheets using density functional theory (DFT) and molecular dynamics (MD) simulations. Five key VOCs, such as 2-pentanone, methanol, hexanol, decane, and limonene, were selected based on their established links to liver cancer metabolism. DFT calculations revealed that hexanol and methanol exhibited chemical adsorption behavior, while the others displayed physical adsorption. Importantly, the adsorption process preserved the metallic nature of Borophene, maintaining its high electrical conductivity. MD simulations conducted over a 7000-fs trajectory confirmed the thermal and dynamic stability of all adsorbed systems. Comprehensive analysis, including electronic structure, charge transfer, recovery time, work function shifts, and electron localization function, demonstrated Borophene's high sensitivity and selectivity toward these VOCs. These findings highlight Borophene as a highly effective material for non-invasive sensing applications, particularly in the early detection of liver cancer via breath analysis.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132073"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996259","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":"Annealing-induced Oxide–Matrix interactions and their impact on electrical properties of CoCrFeMnNi high-entropy alloy thin films","authors":"Arnita Surieya Sangar ,&nbsp;Yoganash Putthisigamany ,&nbsp;Muhammad Firdaus Mohd Nazeri ,&nbsp;Puvaneswaran Chelvanathan ,&nbsp;Tea-Sung Jun ,&nbsp;Aleksandra Bednarek ,&nbsp;Suttipong Wannapaiboon ,&nbsp;Nur Izzati Muhammad Nadzri","doi":"10.1016/j.matchemphys.2026.132131","DOIUrl":"10.1016/j.matchemphys.2026.132131","url":null,"abstract":"<div><div>CoCrFeMnNi high-entropy alloy thin film is a promising candidate for functional and structural applications due to its tunability properties. In this work, CoCrFeMnNi films were fabricated using DC magnetron sputtering and underwent post-deposition treatment (vacuum annealing) at different temperatures, 500 °C, 600 °C, and 700 °C to study the impact of thermal treatment on phase evolution and electronic performance. As the annealing temperature increased, the XRD pattern revealed a transition from an amorphous to a crystalline structure (FCC), along with the incidental formation of MnO. Multi-scale characterization using Raman analysis, TOF-SIMS, XANES, and FESEM confirmed that MnO formation strongly influenced the surface morphology and electronic pathways. This oxide formation hinders the electron movement, resulting in an increase in the resistivity for annealed films, whereas Kelvin Probe Force Microscopy (KPFM) analysis shows that the film annealed at 600 °C exhibits a work function of 4.61 eV, 0.71 % higher than the RT and other annealed films. Hence, these findings demonstrate that controlled annealing modifies both the microstructure and electrical properties through oxide-matrix interactions, providing new insight into oxidation-tolerant HEA-based electronic materials.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132131"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080224","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 azo dyes assisted by biosynthesized AgNPs loaded in physically cross-linked PVA/CS hydrogel nanocomposites","authors":"Hassan Mahmoodi Esfanddarani,&nbsp;Mrutyunjay Panigrahi","doi":"10.1016/j.matchemphys.2026.132129","DOIUrl":"10.1016/j.matchemphys.2026.132129","url":null,"abstract":"<div><div>Silver nanoparticles (AgNPs) are extensively utilized in industrial applications due to their unique physicochemical and antimicrobial properties. However, the development of eco-friendly and scalable synthesis methods remains a challenge. This study introduced a novel AgNP-embedded Polyvinyl Alcohol/Chitosan (PVA/CS) hydrogel with enhanced photocatalytic and antibacterial properties, synthesized via a green, plant-mediated approach. AgNPs were biosynthesized using <em>Asparagus officinalis</em> (AO) extract, where phytochemicals from the AO stem acted as reducing agents, leading to the formation of spherical AgNPs (around 80 nm). The synthesized nanocomposite exhibited a porous structure, excellent water absorption capacity (swelling ratio: 236.29 %), and superior mechanical properties compared to the pristine hydrogel. The photocatalytic efficiency of the hydrogel was evaluated for the degradation of dye pollutants, specifically Methylene blue (MB) and Congo red (CR). After 210 min of direct sunlight exposure, the bio-fabricated hydrogel nanocomposite achieved degradation efficiencies of 72 %, follow pseudo-first-order with a rate constant of k = 0.00591 min⁻¹ (MB) and 71 % with k = 0.00927 min⁻¹ (CR). This study advances prior research on AgNP-based hydrogels by integrating a sonication-assisted green synthesized AgNPs, which enhances their stability, dispersibility, and interaction with the hydrogel matrix. Unlike conventional AgNP-based hydrogels that rely on chemical synthesis and UV-assisted photocatalysis, this study presents an eco-friendly and energy-efficient approach that operates effectively under natural sunlight. Furthermore, the optimization of synthesis conditions ensures improved photocatalytic efficiency, addressing limitations in previous studies related to particle aggregation and reduced stability. These findings contribute to the advancement of biodegradable and reusable AgNP-based hydrogels for potential applications in wastewater treatment and environmental remediation.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132129"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080225","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":"Technical design of vanadium-doped PMMA thin films and refractive index-bandgap analysis: Towards low-cost optical limiters for optoelectronic applications","authors":"T.H. AlAbdulaal","doi":"10.1016/j.matchemphys.2026.132037","DOIUrl":"10.1016/j.matchemphys.2026.132037","url":null,"abstract":"<div><div>Developing numerous optoelectronic devices has recently been an urgent demand, which can be met by doping the polymer matrix with salt ions. As easy, low-cost, and uniform, the spin-coating technique was used to prepare vanadium nanocomposites with a PMMA matrix. The structural morphology of vanadium-ion-doped PMMA polymer thin films at various concentrations was investigated using X-ray diffraction (XRD). UV–Vis–NIR spectrophotometry was used to analyze and characterize the as-proposed nanocomposites optically. By raising the weight percentage of vanadium, the energy values of the direct bandgap reduced from 4.102 eV to 3.78 eV, while the values of the indirect gaps declined from 3.68 eV to 2.89 eV. Using the calculated direct/indirect optical bandgaps, new promising relations have been used to estimate the refractive index (n) of V³⁺/PMMA thin polymeric films. When the weight concentrations of vanadium ions as dopants became larger, most of the optical parameters of the investigated samples increased, including the extinction coefficient, refraction coefficient, the high-frequency dielectric constant, optical and electrical conductivities, the linear optical susceptibility, third-order nonlinear susceptibility <span><math><mrow><mtext>,</mtext></mrow></math></span> the nonlinear refractive coefficient<span><math><mrow><mtext>,</mtext></mrow></math></span> as well as nonlinear absorption. In contrast, the transmittance, the energy values of direct/indirect bandgaps, and static dielectric parameters declined. Moreover, the optical limiting (OL) effects of the proposed vanadium-ion-doped PMMA thin films were investigated using a manual Z-scan setup with two laser sources: a green diode laser at 532 nm and a He–Ne red laser at 632.8 nm. Due to the excellent linear/nonlinear optical properties and significant OL effects observed, the prepared vanadium ions-doped PMMA nanocomposites are promising candidates for the development of various optoelectronic devices and filters.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132037"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025543","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":"Improving tensile strength of high ductile cement-based composites through UHMWPE fiber modification using varied polyvinylpyrrolidone","authors":"Huibin Cheng ,&nbsp;Ziyong Chen ,&nbsp;Jiangtao Li ,&nbsp;Cong Li ,&nbsp;Taozhi Xu ,&nbsp;Qingrong Qian ,&nbsp;Qinghua Chen ,&nbsp;Xuhong Liu ,&nbsp;Shenglan Ma ,&nbsp;Chen Wu","doi":"10.1016/j.matchemphys.2026.132148","DOIUrl":"10.1016/j.matchemphys.2026.132148","url":null,"abstract":"<div><div>Ultra-high molecular weight polyethylene (UHMWPE) fibers are extensively utilized in engineered cementitious composites (ECC). However, their inherent hydrophobicity weakens the interfacial bonding with cementitious matrices, which limits further improvement in the uniaxial tensile toughness of ECC. The study involved using polyvinylpyrrolidone (PVP) to modify the surface of the UHMWPE fibers, enhancing the hydrophilicity of the fiber surface and improving fiber/matrix interfacial bonding, thereby further enhancing the tensile performance of the UHMWPE fiber-reinforced ECC (UHMWPE-ECC). The feasibility of varied PVP modification was confirmed by contact angle tests, Raman, and FT-IR spectroscopy. The water contact angle (θ) of PVP modified UHMWPE fibers decreased from 112.3° to 59.1°, converting the fiber surface from hydrophobic to hydrophilic. The effectiveness of this method was evaluated through uniaxial tensile measurement and field-emission scanning electron microscopy (SEM). The resultant UHMWPE-ECC exhibited a 77 % increase in ultimate tensile strength, an 80 % enhancement in ultimate tensile strain, and a remarkable multi-crack characteristic. Analyses of the micromechanical model, Raman and FT-IR results revealed that hydrogen bonding between PVP and hydration products enhanced interfacial friction and chemical adhesion, significantly improving the strain-hardening capacity of the cement-based composites. This study shed light on the impact of selection of PVP molecular weight and varying concentration parameters on the surface characteristics of modified UHMWPE fibers and the tensile performance of ECC, and providing insights into the application and design of high-strength and high ductile UHMWPE-ECC.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132148"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170868","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":"Production and characterization of functional grading aluminum matrix materials by powder metallurgy","authors":"Musa Yılmaz ,&nbsp;Mürsel Ekrem","doi":"10.1016/j.matchemphys.2026.132089","DOIUrl":"10.1016/j.matchemphys.2026.132089","url":null,"abstract":"<div><div>This study aimed to develop hybrid composite materials made of A7075 aluminum/boron carbide (B₄C) with a hard outer region and a soft inner core, inspired by natural structures such as teeth and bones, to provide high toughness. Production was carried out using the powder metallurgy method, with ball milling times (1, 2, 3 h) and layer configurations (3, 5, 7 layers) in accordance with the functional graded material (FGM) principle. The experiments were designed using the Taguchi method for systematic optimization, and three different compression pressures (300, 400, 500 MPa), sintering times (1, 2, 3 h), and sintering temperatures (550, 570, 590 °C) were investigated. The powders were characterized prior to production using XRD, SEM, and particle size analysis. The performance of the produced composites was evaluated using compressive strength tests in accordance with ASTM E9, as well as hardness and density tests and SEM microstructure analysis.</div><div>Data analyzed using the Taguchi method revealed the critical effects of processing parameters on mechanical properties. The highest compressive strength (339.1 MPa) and toughness values were obtained with a 3-h ball milling time and a 3-layer FGM structure, while sintering parameters of 590 °C and 3 h, while 550 °C and 2 h provided the highest hardness (170 HB). In powder characterization, it was observed that as the grinding time increased, the particle size decreased and the B₄C phase was homogeneously distributed, despite the initial agglomeration tendency.</div><div>The results and parameter optimizations obtained through Taguchi analysis provide a comprehensive reference for further research. The analyses clearly show that the production recipe changes depending on the targeted property (pressure resistance, hardness, or density). The developed FGM composites can be used in applications such as arm and knee protectors thanks to their high strength and toughness properties, as well as the high hardness advantage they provide. Additionally, the combination of wear resistance and toughness resulting from high hardness offers great potential for future studies such as brake discs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132089"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080372","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":"TGO growth stress simulation by interference fit and TBCs fatigue damage patterns analysis","authors":"Huiyuan Wang ,&nbsp;Yanting Ai ,&nbsp;Jing Tian ,&nbsp;Peng Guan ,&nbsp;Yudong Yao ,&nbsp;Tiannan Bao ,&nbsp;Dongjie Zhou","doi":"10.1016/j.matchemphys.2026.132095","DOIUrl":"10.1016/j.matchemphys.2026.132095","url":null,"abstract":"<div><div>Studies targeting thermally grown oxide (TGO) self-growth have often considered only morphological changes and neglected changes in the nature of the growth stress. The TGO growth stress simulation by interference fit (TGOS-IF) method is developed and the interference fit stress is equated to the growth stress, based on experimental data of TGO. Then, the life model of thermal barrier coatings (TBCs) considering TGO growth stress directly is developed, and the interpretability and accuracy of the prediction model are improved. Finally, the contribution of growth stress and thermal cycling stress to the damage and its variation with pre-oxidation time are analyzed. The results show that the maximum relative error between the simulated data of the TGOS-IF method and the experimental data of the TGO is only 0.02 %, which verifies the rationality of the method. The maximum error in predicting the life of the TBCs is only 50 %, which is an improvement of 54.7 % compared to the literature. The direct consideration of growth stress in the prediction model greatly improves the accuracy of the model. With increasing pre-oxidation time, the percentage of growth stress damage decreases from 16 % to 4 %, and the percentage of thermal cycling stress damage decreases from 80 % to 19 %, with the predicted life increasing and then significantly decreasing. This provides a central rationale for optimizing the damage percentage to enhance the life of TBCs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132095"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080376","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 biomedical and photocatalytic potential of copper oxide modified PdCo2S3–Mo3S6 nanostructures","authors":"Irshad Hussain ,&nbsp;Kamran Tahir ,&nbsp;Muhammad Saud Khan ,&nbsp;Afaq Ullah Khan ,&nbsp;Sameerah I. Al-Saeedi ,&nbsp;Eman A. Alabbad ,&nbsp;Khulood Fahad Alabbosh ,&nbsp;Magdi E.A. Zaki ,&nbsp;Zainab M. Almarhoon ,&nbsp;Hatem A. Al-Aoh","doi":"10.1016/j.matchemphys.2026.132075","DOIUrl":"10.1016/j.matchemphys.2026.132075","url":null,"abstract":"<div><div>This study reports the fabrication of CuO/PdCo₂S₃–Mo₃S₆ nanocomposite synthesized via hydrothermal method for integrated photocatalytic and antibacterial applications. The presence of nanoscale crystallinity within the monoclinic CuO and spinel PdCo₂S₃ was validated through XRD. SEM and TEM findings supported the theory of great interfacial contact, showing the morphological change from nanosheets to a dense granular form with CuO evenly distributed. Interpretations of BET patterns indicated a Type IV isotherm, with the surface area of the composite measured at roughly 115.6 m²/g and with mesopores at 4–6 nm. Under the influence of visible light, the composite demonstrated over 96.8 % of Bromothymol Blue (BTB) degradation with retention of at least 80 % degradation efficiency throughout a period of 6 reaction cycles. The composite also demonstrated antibacterial properties giving inhibition zones of 20 ± 0.12 mm against <em>Staphylococcus aureus</em> (<em>S. aureus</em>) and 18 ± 0.16 mm against <em>Escherichia coli</em> (<em>E. coli</em>) with minimum inhibitory concentration (MIC) of 25 μg/mL and 40 μg/mL, respectively, close to streptomycin (20 μg/mL). Although the material exhibited minimal hemolysis (&lt;10.1 % at 150 μg/mL), suggesting good compatibility with red blood cells, additional investigation is required to fully determine its genotoxic profile and overall biological safety. These results demonstrate that CuO/PdCo₂S₃–Mo₃S₆ is a promising, stable, and safe multifunctional nanomaterial for visible-light-driven water purification and antimicrobial applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132075"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080229","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":"Multifunctional properties of cubic vacancy-ordered double halide perovskites A2BBr6 (A = Rb, Cs; BS, se) for optoelectronic and thermoelectric applications","authors":"Djelti Radouan,&nbsp;Benahmedi Lakhdar,&nbsp;Besbes Anissa,&nbsp;Aissani Ali,&nbsp;Bendehiba Sid Ahmed","doi":"10.1016/j.matchemphys.2026.132114","DOIUrl":"10.1016/j.matchemphys.2026.132114","url":null,"abstract":"<div><div>We report a comprehensive first-principles investigation of cubic vacancy-ordered halide double perovskites A₂BBr₆ (A = Rb, Cs; B<img>S, Se). Structural optimization confirms cubic Fm-3m symmetry with lattice parameters of 10.96–11.35 Å and formation energies around −2 eV, indicating thermodynamically favorable formation. The compounds exhibit indirect semiconducting behavior with band gaps of 2.21 eV (Cs₂SBr₆), 2.25 eV (Rb₂SBr₆), 2.70 eV (Cs₂SeBr₆), and 2.75 eV (Rb₂SeBr₆). Elastic constants satisfy Born's criteria, with bulk moduli ranging from 14.94 GPa (Cs₂SeBr₆) to 20.57 GPa (Rb₂SBr₆) and Young's moduli up to 32.4 GPa, revealing brittle behavior and significant elastic anisotropy. The Debye temperatures vary between 162 K (Cs₂SeBr₆) and 203 K (Rb₂SBr₆), correlating with lattice stiffness. Optical calculations show strong visible and UV absorption, with coefficients up to 110 × 10⁴ cm⁻¹ and static refractive indices n(0) of 1.91–2.11, highlighting potential for photonic and UV applications. Thermoelectric properties demonstrate high Seebeck coefficients (1.72–1.90 × 10⁻⁴ V/K) and low thermal conductivity, yielding figure-of-merit ZT values of 0.12–0.23 at 300 K, increasing to 0.39–0.56 at 900 K. These results establish A₂BBr₆ compounds as promising candidates for multifunctional optoelectronic and high-temperature thermoelectric applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132114"},"PeriodicalIF":4.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080373","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}