{"title":"Structural characterization, vibrational, optical properties, and DFT investigation of a novel lead-free hydrothermally synthesized 1D iodobismuthate (III) organic-inorganic perovskite hybrid material, (C9H10N3)[BiI4]·H2O","authors":"Amin Alibi , Nour Elleuch , Emna Khdhiri , Manel Ben Hassen , Sergiu Shova , Fakher Chabchoub , Mohamed Boujelbene","doi":"10.1016/j.matchemphys.2025.131617","DOIUrl":"10.1016/j.matchemphys.2025.131617","url":null,"abstract":"<div><div>A novel one-dimensional lead-free organic-inorganic hybrid perovskite, (C<sub>9</sub>H<sub>10</sub>N<sub>3</sub>)[BiI<sub>4</sub>]·H<sub>2</sub>O, comprising the rare 3-methyl-1-phenyl-1H-1,2,4-triazolium cation, was successfully synthesized via a hydrothermal method. This material exhibits a previously unreported structural configuration, where the [BiI<sub>4</sub>]<sup>-</sup> anions form 1D infinite chains stabilized by an uncommon combination of π–π stacking and hydrogen bonding interactions, creating a highly ordered and robust framework. Unlike most known iodobismuthate hybrids, which typically favor 0D or 2D structures, this compound represents a rare example of a structurally stable 1D halobismuthate architecture featuring this particular cation. Single-crystal X-ray diffraction revealed its triclinic symmetry and distinct inorganic chain alignment. Optical investigations demonstrated a direct band gap of 3.59 eV and strong blue-violet photoluminescence with excitation-dependent chromaticity, a feature rarely reported in similar bismuth-based systems. Comprehensive DFT calculations confirmed the electronic band structure and revealed the nature of non-covalent interactions through RDG, MEP, ELF, and LOL analyses. The integration of unique structural elements with exceptional optoelectronic behavior highlights the novelty and multifunctional potential of this compound as a sustainable alternative to lead-based perovskites for UV-emitting and photonic applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131617"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227303","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}
Amin Al-Fakih , Madyan A. Al-Shugaa , Monther Q. Alkoshab , Sagheer A. Onaizi , Bing Chen
{"title":"Holistic effect of GO@ZIF-8 nanohybrids in LC3-based mortar","authors":"Amin Al-Fakih , Madyan A. Al-Shugaa , Monther Q. Alkoshab , Sagheer A. Onaizi , Bing Chen","doi":"10.1016/j.matchemphys.2025.131618","DOIUrl":"10.1016/j.matchemphys.2025.131618","url":null,"abstract":"<div><div>Limestone calcined clay cement (LC<sup>3</sup>) offers a low-carbon alternative to Portland cement but has limitations, including drying shrinkage and reduced early compressive strength. This study explores nanohybrids to enhance LC<sup>3</sup> mortar properties. A new hybrid of graphene oxide and zeolitic imidazolate framework-8 (GO@ZIF-8) was synthesized and added to LC<sup>3</sup> mortar in varying dosages. Tests on hardened LC<sup>3</sup> mortar measured improvements in compressive strength, drying shrinkage, water absorption, heat of hydration, and microstructure. Results showed 0.2 wt% GO@ZIF-8 increased compressive strength slightly by 2.9 % and reduced drying shrinkage by 9.1 %, though porosity rose by 6.67 %, and water absorption increased from 2.8 % (control) to 3.06 % and 3.20 % with 0.2 and 0.4 wt% GO@ZIF-8. Adding 0.3 wt% accelerated Phase II hydration, enhancing hydration products and crystallinity in LC<sup>3</sup> mortar, confirmed by SEM images showing a densified microstructure with well-dispersed GO@ZIF-8 particles. Additionally, thermogravimetric analysis confirmed that GO@ZIF-8 incorporation enhances hydration efficiency. However, higher dosages led to microstructural defects, reducing strength, and highlighting the need for dosage optimization. This research demonstrates the potential of nanohybrid, like GO@ZIF-8, to improve construction materials, although single nanoparticles may offer a more sustainable approach.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131618"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227166","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}
Gécica C. Bellettini, Mariana Souza-Pereira, Renata M. Benetti, Fábio Elyseu, Alexandre G. Dal-Bó, Adriano M. Bernardin
{"title":"Stress test of magnetite nanoparticles synthesized by controlled precipitation for the degradation of dyes under UV and visible radiation","authors":"Gécica C. Bellettini, Mariana Souza-Pereira, Renata M. Benetti, Fábio Elyseu, Alexandre G. Dal-Bó, Adriano M. Bernardin","doi":"10.1016/j.matchemphys.2025.131626","DOIUrl":"10.1016/j.matchemphys.2025.131626","url":null,"abstract":"<div><div>Magnetite nanoparticles were synthesized via controlled precipitation without thermal treatment using Fe<sup>2+</sup>/Fe<sup>3+</sup> ions (1:2 M ratio) precipitated in NH<sub>4</sub>OH at 75 °C. Comprehensive characterization revealed pure magnetite phase with 14.7 nm crystallite size (Scherrer equation), 60 m<sup>2</sup>/g specific surface area (BET), and superparamagnetic behavior (Hc = 15.5 Oe). Photocatalytic efficiency was evaluated through photo-Fenton process under UVA and visible radiation (10 W/m<sup>2</sup>) for methylene blue and rhodamine B degradation. Magnetite achieved 98 % methylene blue degradation under UVA and 93 % under visible light, maintaining 90 % efficiency after four stress test cycles. Rhodamine B showed 45 % degradation under UVA and 24 % under visible light. The superparamagnetic properties enabled efficient magnetic recovery and reuse without significant activity loss. This synthesis route provides a viable, energy-efficient approach for producing recoverable photocatalysts with sustained performance under repeated use cycles.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131626"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227299","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}
Katherine Montoya-Cano , Mayra Luna-Trujillo , Carlos M. Ramos-Castillo , Lorena Álvarez‒Contreras , Minerva Guerra‒Balcázar , Noé Arjona
{"title":"Electrochemical detection of creatinine in artificial saliva using nanostructured CuZn bimetallic materials","authors":"Katherine Montoya-Cano , Mayra Luna-Trujillo , Carlos M. Ramos-Castillo , Lorena Álvarez‒Contreras , Minerva Guerra‒Balcázar , Noé Arjona","doi":"10.1016/j.matchemphys.2025.131619","DOIUrl":"10.1016/j.matchemphys.2025.131619","url":null,"abstract":"<div><div>In this study, Zn was incorporated as a protective and sacrificial co-metal alongside Cu, the electroactive metal, to form electrodeposited CuZn materials for creatinine detection. Four Cu-to-Zn ratios (1:2, 1:4, 1:8 and 1:12) were prepared using ethylenediamine-tetraacetic acid (EDTA) as an additive. Physicochemical characterization revealed Zn atomic contests of 43 %, and 30 % for the 1:2 and 1:12 ratios, respectively, while the 1:4 and 1:8 ratios yielded lower Zn contents of 13 % and 3 %. Electrochemical evaluation demonstrated improved creatinine detection performance (in activity and repeatability) at the lower Zn concentrations, with the 1:4 CuZn composition (87 % Cu, 13 % Zn) showing the best results. This optimal composition exhibited a linear response for creatinine detection in the range of 0–500 μM in a 0.1 M phosphate buffer solution (PBS) containing 20 mM NaCl and 2 mM KCl, with a correlation coefficient (R<sup>2</sup>) of 0.99. Linearity was maintained in artificial saliva diluted 1:5 in PBS (R<sup>2</sup> = 0.98), although repeatability was reduced. To address this, a micro-environment was established using screen-printed electrodes (SPEs), enhancing repeatability while preserving linearity (R<sup>2</sup> = 0.98) within a 0–200 μM range. These findings highlight that low dilution rates (1:5) can be effectively used for creatinine detection when Zn is employed as a co-metal. Zn not only protects Cu but also facilitates the formation of Cu<sup>+</sup> species, supporting a dual detection mechanism involving both Cu<sup>+</sup>– and Cu<sup>2+</sup>–creatinine complexes.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131619"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221449","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}
Vighnesh Raj , Sabarinath S , R Vaira Vignesh , Vinod VT. Padil
{"title":"Structure–property–biocompatibility interplay in heat-treated WE43 magnesium alloy","authors":"Vighnesh Raj , Sabarinath S , R Vaira Vignesh , Vinod VT. Padil","doi":"10.1016/j.matchemphys.2025.131623","DOIUrl":"10.1016/j.matchemphys.2025.131623","url":null,"abstract":"<div><div>The WE43 magnesium alloy, composed of magnesium, yttrium, neodymium, and zirconium, has gained significant attention for biomedical applications on account of its favourable mechanical properties, biodegradability, and biocompatibility. However, its practical utility is hindered by rapid corrosion rates and wear susceptibility. This study systematically examines the microstructural features, mechanical properties, tribological behaviour, corrosion resistance, and cytotoxicity of WE43 in both as-cast (AC) and heat treated (HT) conditions.</div><div>In the current work, EBSD/KAM mapping revealed that heat treatment induced grain coarsening, increased high-angle grain boundaries (48 % vs. 10.6 % in AC), and reduced dislocation density, thereby improving crystalline quality. Tensile and hardness tests confirmed strength and hardness enhancements in the HT alloy (UTS: 189.6 MPa; hardness: 93 HV), but with reduced ductility. Tribological characterization demonstrated load- and velocity-dependent wear transitions, while hybrid predictive modelling captured wear behaviour with high accuracy (R<sup>2</sup> = 0.97). Electrochemical and immersion tests showed that HT specimens exhibited superior corrosion resistance (0.84 mm/year vs. 1.16 mm/year in AC), attributed to dissolution and redistribution of Mg-RE phases, leading to stable protective film formation. Cytotoxicity testing confirmed excellent biocompatibility, with cell viability consistently above 98 %.</div><div>Unlike prior works that mainly emphasize advanced manufacturing or surface modifications, this study establishes a comprehensive structure–property–biocompatibility framework for conventionally processed WE43. By integrating microstructural, mechanical, tribological, corrosion, and cytotoxicity analyses, it provides critical baseline insights and highlights the role of heat treatment in enhancing corrosion resistance, thereby offering a valuable benchmark for the future design of biodegradable magnesium implants.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131623"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227420","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}
Maryam A. Saeed , Abdullah Alkandary , Mariam AlSaidi , Eissa Al-Nasrallah , Mohammed Banyan , Fahad Al-Ajmi
{"title":"Chemical vapor deposition of graphene on liquid Sn–In binary Alloys: Substrate influence and growth behaviour","authors":"Maryam A. Saeed , Abdullah Alkandary , Mariam AlSaidi , Eissa Al-Nasrallah , Mohammed Banyan , Fahad Al-Ajmi","doi":"10.1016/j.matchemphys.2025.131624","DOIUrl":"10.1016/j.matchemphys.2025.131624","url":null,"abstract":"<div><div>The growth of graphene via chemical vapor deposition (CVD) on liquid substrates has strong potential for producing high-quality films due to the absence of grain boundaries and the atomically flat surface of the liquid phase. In this study, graphene growth was investigated on liquid Sn, In, and Sn–In binary alloys (Sn<sub>x</sub>–In, x = 20, 50, 80 wt%) under varied growth parameters. The influence of residence time (RT) and methane/hydrogen ratio (R) was systematically evaluated in terms of layer number, defect density, and coverage. Within the experimental window, the optimum growth was obtained at RT = 6.8 s and R = 0.1, which produced thinner films with lower defect density and enhanced crystallinity, as supported by statistical Raman analysis. Energy-dispersive spectroscopy (EDS) and X-ray diffraction (XRD) confirmed alloy stability at growth temperature, showing uniform elemental distribution for Sn<sub>20</sub>In<sub>80</sub> and Sn<sub>80</sub>In<sub>20</sub>, while Sn<sub>50</sub>In<sub>50</sub> exhibited localized segregation. Despite this, Raman and XPS confirmed that Sn<sub>50</sub>In<sub>50</sub> yielded graphene with the lowest defect density, highlighting its catalytic balance compared with pure metals and other alloy compositions. Growth time studies identified 5 min as the optimum duration. This study underscores the critical role of alloy composition and gas flow dynamics in tailoring graphene quality and highlights the promise of low melting point binary alloys as tunable platforms for scalable, high quality graphene growth.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131624"},"PeriodicalIF":4.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227297","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":"Maximizing electrochemical energy conversion and storage performance of carbon aerogel with Co-Fe by tuning the synthesis method","authors":"Kristina Radinović , Meryem Samancı , Ayşe Bayrakçeken , Danica Bajuk-Bogdanović , Nemanja Gavrilov , Diogo M.F. Santos , Biljana Šljukić","doi":"10.1016/j.matchemphys.2025.131614","DOIUrl":"10.1016/j.matchemphys.2025.131614","url":null,"abstract":"<div><div>The synthesis and application of cobalt-iron nanoparticles supported on 3D carbon aerogel are studied, with the expectation of improved performance in electrochemical energy conversion and storage systems. The structural and catalytic properties of the catalysts were optimized by applying the microwave irradiation method in both one-step and two-step manners. The synthesized catalysts were physically characterized using inductively coupled plasma-mass spectrometry, X-ray diffraction analysis, transmission electron microscopy, scanning electron microscopy with energy dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy to evaluate their metal loading ratios, crystallinity, morphology, textural properties, and surface chemistry. The results demonstrate that the synthesis method has a significant impact on the structural and catalytic properties of the materials, providing valuable insights into the design of advanced materials for sustainable energy applications. Among the synthesis methods employed, the one-step synthesis yielded material with improved electrochemical performance, achieving a specific capacitance of 644 F g<sup>−1</sup> at 5 mV s<sup>−1</sup> in 3 M KOH that further increased during continuous cycling. Co-Fe/CA-2 showed half that value, but still a promising result of 328 F g<sup>−1</sup>. Dunn's analysis revealed that the studied materials store charge predominantly via a pseudo-faradaic mechanism. Galvanostatic charge/discharge cycling with Co-Fe/CA-1 was done both in two- and three-electrode set up with Faradaic efficiency as high as 93.8 % at 10 mA g<sup>−1</sup>. The oxygen reduction reaction, essential for the operation of fuel cells and metal-air batteries, was observed to proceed predominantly via a favorable 4-electron mechanism at Co-Fe/CA-1, whereas Co-Fe/CA-2 exhibited mixed kinetics in 1 M KOH.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131614"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227294","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":"1D vertically aligned NiCo2O4 nanoneedles anchored on Ni foam as a novel positive electrode for high energy density asymmetric supercapacitors","authors":"Palash Chandra Maity , Monojit Mondal , Sourav Karmakar , Sourish Haldar , Rinky Sha , Tarun Kanti Bhattacharyya , Indranil Lahiri","doi":"10.1016/j.matchemphys.2025.131615","DOIUrl":"10.1016/j.matchemphys.2025.131615","url":null,"abstract":"<div><div>One of the ongoing challenges is the fabrication of energy storage devices with high power and energy densities. This work addresses it by presenting for the first time a new hydrothermal method for synthesizing nickel cobalt oxide (NiCo<sub>2</sub>O<sub>4</sub>), and using it as an electro-active material for better power and energy densities in supercapacitors. While the XPS, BET and XRD data further validate its successful growth with large specific surface area of 46.13 m<sup>2</sup>/g, the FESEM and TEM micrographs show micro-flower like morphologies of the NiCo<sub>2</sub>O<sub>4</sub> nanostructures comprising of large numbers of intertwined, vertically aligned 1D nanoneedles. At a current density of 0.3 A. g<sup>−1</sup>, the NiCo<sub>2</sub>O<sub>4</sub>-based electrode has a remarkable a specific capacitance of 992.3 F. g<sup>−1</sup> along with a capacitive retention of 72 % after 5,000 cycles. An asymmetric supercapacitor (ASC) has also been constructed with the 1D vertically aligned NiCo<sub>2</sub>O<sub>4</sub> nanoneedles anchored on Ni foam as the positive electrode, the activated porous carbon made from bio-waste as the negative electrode, PVA-KOH gel served as the electrolyte, while polyethylene terephthalate (PET) acts as the separator. The ASC fabricated with this material has been tested and returned a high energy density of 177.1 Wh. kg<sup>−1</sup> and power density of 433.3 W. kg<sup>−1</sup> at discharging current density of 0.33 A g<sup>−1</sup>. Consequently, our work lays the groundwork for the preparation of an electrode material based on binary metal-oxide that has a very large capacity and high energy-power densities for use in future energy storage systems.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131615"},"PeriodicalIF":4.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227164","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":"Influence of nickel-based interlayers on mechanical, corrosion, and thermal fatigue performance of functionally graded weld joints between P91 steel and SS304","authors":"Rajat Malik, Dheerendra Kumar Dwivedi","doi":"10.1016/j.matchemphys.2025.131602","DOIUrl":"10.1016/j.matchemphys.2025.131602","url":null,"abstract":"<div><div>This study introduces a novel methodology for fabricating functionally graded weld joints (FGWJ). This method employs the activated gas tungsten arc welding process (A-TIG), incorporating nickel-based interlayers. This study aims to enhance the weld joints' mechanical integrity, corrosion resistance, and thermal stability. FGWJs address key challenges like uneven thermal expansion, accelerated degradation at high temperatures, and high corrosion rate at the weld joint between P91 and SS304. The distinct transition zones of FGWJ ensure smooth property gradation, enhancing toughness, thermal fatigue life and electrochemical stability. The dilution of nickel-based interlayers yielded a predominantly austenitic microstructure across all three fusion zones, with trace amounts of δ-ferrite confined to FZ II. This led to a gradual increase in both impact toughness (FZ I: 40.5 J, FZ II: 46 J, FZ III: 59 J) and corrosion resistance (FZ I: 0.75 mpy, FZ II: 0.55 mpy, FZ III: 0.15 mpy), without compromising tensile strength (550 MPa, 84.6 % joint efficiency, 35 % elongation). Furthermore, this microstructural transformation achieved a 110 % improvement in thermal fatigue life compared to the direct joining of a conventional P91–SS304 weld without any filler metal. Ni-based interlayers in FGWJs improve the mechanical properties, thermal fatigue life and corrosion resistance of dissimilar steel welds for power generation and chemical industry applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131602"},"PeriodicalIF":4.7,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227301","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}
Md Tanvir Hossain , Syda Wasy Yelmai , Fatema-Tuz- Zahra , Md Mehidi Hasan , Jehan Y. Al-Humaidi , Md Rasidul Islam
{"title":"Exploring the effect of hydrostatic pressure on the physical properties of non-toxic Na3OX (X = Cl, I) anti-perovskites for optoelectronic applications","authors":"Md Tanvir Hossain , Syda Wasy Yelmai , Fatema-Tuz- Zahra , Md Mehidi Hasan , Jehan Y. Al-Humaidi , Md Rasidul Islam","doi":"10.1016/j.matchemphys.2025.131612","DOIUrl":"10.1016/j.matchemphys.2025.131612","url":null,"abstract":"<div><div>The toxicity and instability of lead compounds have made it crucial to find stable, eco-friendly substitutes for lead-based halide perovskites. In this work, we employed first-principles density functional theory (DFT) computations to examine the structural, electrical, optical, mechanical, and thermal properties of non-toxic Na<sub>3</sub>OX (X = Cl, I) anti-perovskites under a range of hydrostatic pressures from 0 to 500 GPa. The stability of these compounds is confirmed by our structural results, which agree with earlier theoretical investigations. Both Na<sub>3</sub>OCl and Na<sub>3</sub>OI have relatively broad bandgaps, which are much diminished when hydrostatic pressure rises. This makes them suitable for usage in solar energy and semiconductor applications. These materials are promising candidates for optoelectronic devices such as UV detectors, waveguides, solar cell anti-reflection coatings, organic light-emitting diodes (OLEDs), and quantum dot light-emitting diodes (QLEDs) because the application of pressure results in improved optical behavior, such as increased static dielectric constants, extended absorption in the ultraviolet range, and decreased visible reflectance. Anisotropic nature, strong thermal stability, and a change from brittle to ductile behavior at high pressure are all revealed by mechanical analysis. Their suitability for use in robust device environments is further supported by the improvement in ductility and elastic characteristics under compression. All things considered, the tunability and multifunctional potential of Na<sub>3</sub>OCl and Na<sub>3</sub>OI anti-perovskites are demonstrated in this thorough investigation, providing important information for further study and advancement in pressure-engineered optoelectronic and energy materials.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"348 ","pages":"Article 131612"},"PeriodicalIF":4.7,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155563","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}