Journal of Physics and Chemistry of Solids最新文献

{"title":"Interplay between the enhanced electrical conductivity and optical properties of metal chloride-intercalated graphene bilayers: A DFT study","authors":"Kittiya Prasert ,&nbsp;Ekkaphop Ketsombun ,&nbsp;Watchara Liewrian ,&nbsp;Thana Sutthibutpong","doi":"10.1016/j.jpcs.2025.113171","DOIUrl":"10.1016/j.jpcs.2025.113171","url":null,"abstract":"<div><div>Despite numerous attempts to incorporate various intercalants into graphene for transparent conductor applications, the fundamental interplay between doping mechanisms and optical transparency remains insufficiently understood. In this study, a detailed comparative study on the effects of different metal chloride intercalation on the conductivity and optical properties of graphene bilayers was carried out through density functional theory (DFT) calculations. MoCl₅, FeCl₃, CuCl₂, and NiCl₂ from previous experimental literatures were modeled as dimers intercalated between the 5 × 5 supercells of graphene bilayers with three different stacking configurations. For each model, conductivity was estimated from the band structure by the Landauer-Datta-Lundstrom approach, while optical properties were determined from the complex dielectric constants. The DFT results displayed an enhanced electrical conductivity and p-type characteristics, while the linear dispersion of graphene was mostly preserved. The MoCl₅ models were with the highest conductivity of 3.7 × 10⁶–4.3 × 10⁶ S/m and the highest number of flat bands near the Fermi level. As the results, MoCl₅ also possessed high refractive index and reflectivity, which might hinder their uses in solar cell applications. However, the NiCl₂ models with a lower flat band density near the fermi level possessed the second highest conductivity around 2.2 × 10⁶–2.9 × 10⁶ S/m and still retained the reflectivity of 0.34 % or lower. This complex interplay between electrical and optical properties due to the introduction of localized electronic states or flat bands near the fermi level would require further study towards the development of ideal transparent electrodes for applications on solar cells and tunable photonic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113171"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057188","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":"Tunable electronic properties of AlAs/WSe2 heterojunctions with Sb/Mo doping under external electric field and biaxial strain","authors":"Luwen Tao,&nbsp;Wenhao Wang,&nbsp;Xing Wei,&nbsp;Yan Zhang,&nbsp;Li Duan,&nbsp;Jibin Fan","doi":"10.1016/j.jpcs.2025.113164","DOIUrl":"10.1016/j.jpcs.2025.113164","url":null,"abstract":"<div><div>In this paper, the geometrical arrangement, electronic structure and optical properties of AlAs/WSe₂ heterojunctions as well as Sb/Mo doped AlAs/WSe₂ heterojunctions are investigated on the basis of density-functional theory (DFT). The geometric structures of three heterostructures-A1 (undoped), B1 (Sb-doped), and C1 (Mo-doped)-are optimized to determine their stability. The results reveal that all heterojunctions exhibit reduced bandgaps compared to their constituent monolayers, thereby enhancing photogenerated carrier separation efficiency. In addition, the AlAs/WSe₂ heterostructure demonstrates remarkable band structure tunability under external electric fields or mechanical strain, enabling controllable type-I to type-II band alignment transitions. While the three AlAs/WSe₂ heterostructures exhibit slight variations in light absorption capacity, their absorption coefficients are consistently and significantly higher than those of individual AlAs and WSe₂ monolayers. These findings demonstrate that AlAs/WSe₂ heterostructures exhibit remarkable potential for optoelectronic device applications, particularly in photodetection.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113164"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026782","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":"Mechanistic elucidation of PVP-functionalized GO in modulating SnS2-g-C3N4 heterojunctions for rhodamine B degradation under visible light","authors":"Fowzia S. Alamro ,&nbsp;Ashraf A. Mohamed ,&nbsp;Safwat A. Mahmoud ,&nbsp;Hoda A. Ahmed ,&nbsp;Arafat Toghan ,&nbsp;Mohamed Farg ,&nbsp;Mohamed A. Ahmed ,&nbsp;Mahmoud A. Ahmed","doi":"10.1016/j.jpcs.2025.113180","DOIUrl":"10.1016/j.jpcs.2025.113180","url":null,"abstract":"<div><div>This study presents a groundbreaking PGOGSn10 nanocomposite, fabricated through the strategic incorporation of PVP-functionalized GO into a SnS₂/g-C₃N₄ heterostructure, to significantly amplify its photocatalytic role for Rhodamine B (RhB) mineralization. While SnS₂/g-C₃N₄ (GSn10) systems are limited by relatively quick charge recombination and insufficient surface-active sites, the PVP-GO matrix (PGO) serves as a multifunctional mediator, boosting interfacial electron migration via π-π conjugation, preventing agglomeration, suppressing carrier recombination, and providing a suitable surface-area scaffold for dye adsorption and ROS generation. Advanced characterization analysis, including XRD, XPS, and HRTEM, validated the successful hybridization of PGO with GSn10 (PGOGSn10), revealing a 2D/3D hierarchical architecture with lattice-resolved SnS₂ (111) planes anchored onto ultrathin g-C₃N₄ nanosheets. FTIR confirmed chemical bonding between PVP's carbonyl groups and GO's oxygen functionalities, while XPS deconvolution spectra highlighted interfacial C–N–Sn bridging bonds critical for charge delocalization. Optical studies (DRS, PL) reflected a narrowed bandgap (2.4 eV) and 75 % reduction in PL intensity for PGOGSn10 versus SnS₂/g-C₃N₄, corroborated by EIS showing a 2.5-fold decrease in charge-transfer resistance. The optimized PGOGSn10 achieved 97.6 % RhB mineralization within 90 min (rate constant k = 0.029 min⁻¹), outperforming SnS₂/g-C₃N₄ composite (k = 0.016 min⁻¹) and pristine g-C₃N₄ (k = 0.0034 min⁻¹). Radical trapping experiments and terephthalic acid (TA) fluorescence assays quantified •OH and •O₂⁻ as the dominant ROS. Operational optimizations identified pH 7 as ideal (zeta potential = −32 mV for electrostatic RhB adsorption) and 0.1 g/L dose (Langmuir-Hinshelwood kinetics). Remarkably, PGOGSn10 retained 85 % efficacy after 5 reuse times.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113180"},"PeriodicalIF":4.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057186","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":"Characterization of PVCA–PVDF/ZnO composite polymer electrolytes for energy storage applications: Microstructure, electrical, and nanoscale free-volume properties","authors":"A.M. Ismail ,&nbsp;K.R. Mahmoud ,&nbsp;S. El-Gamal ,&nbsp;Gh Mohammed","doi":"10.1016/j.jpcs.2025.113144","DOIUrl":"10.1016/j.jpcs.2025.113144","url":null,"abstract":"<div><div>Composite polymer electrolytes (CPEs) are increasingly attracting interest for next-generation, solid-state energy-storage technologies. A green, single-step aqueous casting technique was utilized to synthesize a PVCA-PVDF blend loaded with nanosized ZnO and complexed with dual ionic salts, specifically LiClO₄ and Li₂SO₄. XRD analysis revealed a synergistic reduction in PVDF crystallinity and enhanced amorphousness stemming from blending and salt complexation, while ZnO retained its high crystallinity. FTIR spectra confirmed successful salt complexation and ZnO incorporation, and SEM analysis demonstrated smooth, crack-free surfaces, indicating effective polymer blending and maintained homogeneity after doping. Thermogravimetric analysis (TGA) revealed an increase in the thermal stability of prepared films compared to the blend. Dielectric spectroscopy (permittivity, electric modulus, and Cole-Cole analysis) showed that complexation with 10 wt% LiClO₄ increased σ_ac by five orders to 1.1 × 10⁻⁴ S cm⁻¹ at 25 °C, meeting the benchmark for practical lithium batteries and flexible supercapacitors. Positron annihilation lifetime and Doppler broadening spectroscopy linked this enhancement to ZnO-mediated shrinkage of free-volume holes and suppressed positronium formation, confirming complete LiClO₄ complexation. By correlating nanostructure with ion transport, this work introduces a tunable, water-processable electrolyte platform that combines safety, sustainability, and high conductivity, benefiting society's transition to clean-energy storage.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113144"},"PeriodicalIF":4.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003747","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":"Computational design and descriptor development for metal single atoms anchored on CrP2 monolayer toward efficient electrocatalytic water splitting","authors":"Yanwei Wang ,&nbsp;Wu Tian ,&nbsp;Liuyang Deng ,&nbsp;Ge Gao ,&nbsp;Kui Gu ,&nbsp;Lei Zhang ,&nbsp;Jisong Hu ,&nbsp;Yinwei Li","doi":"10.1016/j.jpcs.2025.113165","DOIUrl":"10.1016/j.jpcs.2025.113165","url":null,"abstract":"<div><div>The rational design of efficient electrocatalysts is essential for addressing the global crisis, but developing bifunctional catalysts that simultaneously promote both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) remains a significant challenge. In this study, we conducted a comprehensive first-principles investigation of transition metal single atoms anchored on a two-dimensional CrP₂ monolayer as potential electrocatalysts for overall water splitting. Among the evaluated systems, Fe@CrP₂ achieves nearly optimal hydrogen adsorption with a ΔG_H∗ of 0.01 eV, while Co@CrP₂ exhibits outstanding bifunctional performance, achieving low overpotentials of 0.08 V for HER and 0.39 V for OER. To elucidate the origin of the catalytic activity, we developed two physically interpretable descriptors (χ for HER and υ for OER), derived from a combination of fundamental structural and electronic features including the d band center, Fermi level, ionization energy, valence electron count, atomic radius, TM-P bond length, and work function. These descriptors establish strong linear correlations with the calculated adsorption energies and demonstrate excellent transferability to analogous MoP₂-based systems while retaining predictive accuracy. This work reveals essential structure–activity relationships in single-atom catalysts formed by transition metal atoms anchored on two-dimensional phosphide monolayers, and provides a generalizable framework for the rational design of high-performance electrocatalysts for water splitting.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113165"},"PeriodicalIF":4.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057105","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-based study of structural, mechanical, electronic, thermodynamic, and optical properties of wide band gap RbSrX3(X=F, Cl, Br, I) Halides: Promising materials for optoelectronic applications","authors":"Tehreem Fatima ,&nbsp;Abdul Waheed Anwar ,&nbsp;Shafqat Nabi ,&nbsp;Abid Ali ,&nbsp;M. Basit Shakir ,&nbsp;Shahid Ali ,&nbsp;Umer Javed ,&nbsp;Sumiya Shaheen ,&nbsp;Sagheer Ahmad","doi":"10.1016/j.jpcs.2025.113157","DOIUrl":"10.1016/j.jpcs.2025.113157","url":null,"abstract":"<div><div>In this study, we investigated the structural, optical, electrical, thermodynamic, and mechanical properties of RbSrX₃ (X = F, Cl, Br, I) using density functional theory (DFT). The formation energy, Goldschmidt tolerance factor <span><math><mrow><msub><mi>τ</mi><mi>G</mi></msub></mrow></math></span> , octahedral factor (<span><math><mrow><mi>μ</mi><mo>)</mo></mrow></math></span> and Gibbs free energy unveils a high level of thermodynamic and structural stability. The phonon dispersion curves show only positive frequencies, indicating stable lattice vibrations. The quasi-harmonic Debye model reveals temperature effects on entropy, enthalpy, and heat capacity. An indirect band gap of 5.71eV (RbSrF₃),4.62eV (RbSrCl₃),3.87eV (RbSrBr₃) and 3.32eV (RbSrI₃) is found using GGA-PBE, while the corresponding HSE calculated band gaps are 7.97eV (RbSrF₃),5.72eV (RbSrCl₃),5.43eV (RbSrBr₃) and 4.55eV (RbSrI₃) respectively. The mechanical stability was confirmed using the Born stability criterion, which also demonstrated the material's strength, ductility, brittleness, and anisotropic behavior. The study explores absorption, polarization, refractive index, and energy loss from 0 to 14 eV. The dielectric constant has been examined to identify the highest absorption of incident light in the UV spectrum. The band gap values of these compounds indicate that they absorb radiation in the ultraviolet region; thereby, substituting from fluoride to iodide causes a gradual decrease in the band gap. Mulliken and charge density analysis show charge transfer and strong Sr–X hybridization. This suggests that these materials could be suitable for UV optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113157"},"PeriodicalIF":4.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003741","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":"Unveiling the temperature-dependent optoelectronic performance of acrylonitrile derivatives for organic semiconductors: A comprehensive DFT and experimental analysis","authors":"Leyla Babali Özen ,&nbsp;Öner Ekici ,&nbsp;Gül Özkan ,&nbsp;Furkan Özen ,&nbsp;Bayram Gündüz ,&nbsp;Günseli Turgut Cin","doi":"10.1016/j.jpcs.2025.113166","DOIUrl":"10.1016/j.jpcs.2025.113166","url":null,"abstract":"<div><div>This study investigates the optoelectronic properties, crystal structures, and thermodynamic behaviors of two newly synthesized hydroxy-substituted phenylacrylonitrile derivatives (<strong>3a</strong> and <strong>3b</strong>), starting from their synthesis. Experimental findings demonstrate that compound <strong>3a</strong> exhibits superior optical semiconductor potential, particularly due to its lower band gap values. To better understand the mechanisms responsible for this superiority, the thermodynamic properties of the molecules—including heat capacity, entropy, enthalpy, and total energy—were systematically calculated using Density Functional Theory (DFT) at room temperature and over a temperature range. While the relationship between molecular dynamics and non-radiative decay is acknowledged in the literature, the quantitative impact of temperature-dependent thermodynamic parameters on the optoelectronic performance of organic semiconductors, as well as the mechanisms behind this effect, remains insufficiently explored. This research addresses this gap by demonstrating that the lower heat capacity, enthalpy, and entropy values of compound <strong>3a</strong>, in comparison to <strong>3b</strong>, are directly associated with reduced molecular dynamism and consequently enhanced optical efficiency. Linking electronic structure to thermodynamic rigidity reveals that reduced vibrational freedom in compound <strong>3a</strong> extends exciton lifetimes, illuminating temperature‐dependent decay pathways and highlighting its promise as a flexible optoelectronic active layer.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113166"},"PeriodicalIF":4.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057184","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":"MgO-based catalyst for degradation of high-concentration organic pollutants with peroxymonosulfate over full pH range and without secondary pollution","authors":"Xinyue Li,&nbsp;Yaqi Zhu,&nbsp;Haoran Guo,&nbsp;Zixuan Xu,&nbsp;Xiaoni Qi,&nbsp;Zhenliang Li","doi":"10.1016/j.jpcs.2025.113162","DOIUrl":"10.1016/j.jpcs.2025.113162","url":null,"abstract":"<div><div>Wastewater containing organic dyes is harmful to the ecological environment and human health. This work aimed to develop a strategy to prepare photocatalysts with ultra-high specific surface area for high-concentration pollutant treatment. MgO/KOH-activated <em>N</em>-doped porous carbon (MgO/KNPC) was synthesized using activated porous carbon as a scaffold for nanoconfined MgO. The optimal MgO/KNPC achieved 99.77 % removal efficiency for methylene blue (MEB, 700 mg/L) across the full pH range via peroxymonosulfate (PMS) activation within 30 min. MgO/KNPC also demonstrated versatility in decomposing various antibiotics and dyes, including Rhodamine B (RhB, 450 mg/L), Doxycycline Hydrochloride (DOX, 360 mg/L), Oxytetracycline (OTC, 280 mg/L), and Tetracycline (TC, 250 mg/L), which were nearly completely degraded in natural water within 30 min using MgO/KNPC (20 mg) and PMS (1.0 mmol). Removal efficiency remained above 75 % even after six reused cycles. Radical quenching experiments and electron paramagnetic resonance (EPR) tests confirmed that the coexistence of radical and non-radical pathways in the MgO/KNPC/PMS system. The degradation pathway for MB was proposed by liquid mass spectrometry. This work provides an efficient approach to preparing catalysts with exceptionally high specific surface areas for organic pollutant degradation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113162"},"PeriodicalIF":4.9,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145010434","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":"High-entropy NiCoFeMnCrP as anode materials for high-performance lithium-ion batteries","authors":"Fan Zhang ,&nbsp;Jiachang Zhao ,&nbsp;Guopu Cai ,&nbsp;Hongbin Zhao","doi":"10.1016/j.jpcs.2025.113161","DOIUrl":"10.1016/j.jpcs.2025.113161","url":null,"abstract":"<div><div>High-entropy metal phosphides have demonstrated remarkable potential in the field of energy storage due to their unique multi-metal components and synergistic effects. In this study, a new type of high-entropy metal phosphide, NiCoFeMnCrP, is successfully synthesized by a sol-gel method using chlorides and nitrates as precursors. As a novel attempt, high-entropy metal phosphide composites are applied as anode materials for lithium-ion batteries, and their electrochemical performance is systematically investigated. The experimental results show that the high-entropy NiCoFeMnCrP material has high specific capacity, excellent cyclic stability and rate capability, which is due to the synergistic effect brought by the rich metal elements and the high stability of the material structure. The performance of this material is significantly better than that of many traditional anode materials, indicating its potential application value in the development of high-performance batteries. In general, high-entropy metal phosphides synthesized using either chlorides or nitrates as metal precursors exhibit comparable electrochemical performance when employed as anode materials for lithium-ion batteries; however, the nitrate-derived counterparts demonstrate notably enhanced capacity retention. Specifically, the composite synthesized from chlorides delivers an initial discharge specific capacity of 320 mAh g⁻¹ after 230 charge-discharge cycles, whereas its nitrate-derived analogue achieves a markedly higher value of 409 mAh g⁻¹ under identical cycling conditions. This study provides important theoretical basis and technical support for the practical application of high-entropy metal phosphides in the next generation of LIBs, and also paves a new pathway for exploring the application of new high-entropy materials in the field of energy storage.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113161"},"PeriodicalIF":4.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145010506","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":"Functional properties of single crystals and optical ceramics based on AgCl – AgI and AgCl – AgBr0.7I0.3 as isothermal sections of the AgCl – AgBr – AgI system","authors":"Alexander Lvov,&nbsp;Anastasia Yuzhakova,&nbsp;Polina Pestereva,&nbsp;Ivan Yuzhakov,&nbsp;Dmitrii Salimgareev,&nbsp;Liya Zhukova","doi":"10.1016/j.jpcs.2025.113163","DOIUrl":"10.1016/j.jpcs.2025.113163","url":null,"abstract":"<div><div>The extension of transparency to the mid- and far-infrared spectral range is enabled by novel materials, such as silver halide-based single crystals and ceramics. Recently developed systems include AgCl – AgI and AgCl – AgBr_0.7I_0.3. This paper details their optical, radiative, and mechanical properties within the framework of the ternary AgCl – AgBr – AgI system. Dependencies of spectral transmittance and refractive index on chemical composition were identified and explained. Transmission spectra for both single crystals and ceramics were obtained across the 0.45–41.7 μm range. The influence of anion sublattice substitution on broadening the transmission spectrum and increasing the refractive index was demonstrated. The concept of solid-solution hardening is examined in detail through the photostability and microhardness of silver halides. Both properties are enhanced by incorporating AgI or AgBr_0.7I_0.3 into the AgCl matrix. In narrow homogeneity regions, microhardness exhibits proportional dependence on the iodine compound fraction. In broader regions, these properties follow a dome-shaped relationship with composition, showing a distinct extremum at low doping concentrations. Materials within the AgCl – AgBr – AgI system display superior photostability and microhardness when containing three cations with high concentrations of silver bromide and iodide.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113163"},"PeriodicalIF":4.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144996566","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}