Journal of Physics and Chemistry of Solids最新文献

{"title":"The prospect of CuX (X=O, S, Se) co-catalysts in photocatalysis: From engineering heterostructural integrity towards enhanced photocatalytic activities – A concise review","authors":"Shruti Jain ,&nbsp;Swati ,&nbsp;Mohammed Ismael ,&nbsp;Muhammad Tahir ,&nbsp;Pardeep Singh ,&nbsp;Pankaj Raizada ,&nbsp;Bhupinder Singh ,&nbsp;Van-Huy Nguyen ,&nbsp;Naveen Kumar","doi":"10.1016/j.jpcs.2025.112634","DOIUrl":"10.1016/j.jpcs.2025.112634","url":null,"abstract":"<div><div>Recent progress in photocatalytic degradation and hydrogen generation highlights the role of co-catalysts in the efficiency of semiconductors-based photocatalysts. Co-catalysts provide an adequate solution to boost photocatalytic performance. This review first covers the synthesis methods for CuX along with the loading method of the co-catalysts to the base catalyst. Because of cost-effectiveness, compositional flexibility, outstanding physiochemical stability, tunable crystal phase narrow band gap, non-toxicity, adjustable microstructure, etc., copper-based co-catalysts have stimulated immense attention as they can magnify photocatalytic performance. The fundamental principles of photocatalytic degradation of organic molecules and hydrogen production are highly outlined. Then, the co-catalytic activities of various Cu-based materials involving Cu oxides, Cu sulfides, and Cu selenide are thoroughly discussed when they are coupled with base semiconductor materials (metal oxides, metal sulfides, nitrides, etc.), to attain a rationally designed photocatalyst for enhancing photocatalytic reactions. This review is expected to upgrade research on efficient co-catalyst design to refine the charge carrier separation in photocatalytic systems for CO₂ adsorption ability, light harvesting, and acting as reactive sites for the reduction reaction.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112634"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445267","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":"Conduction mechanism and dielectric relaxation in LiMg0.5Fe2O4 spinel ferrite: A temperature- and frequency-dependent complex impedance study","authors":"Ibtihel Soudani ,&nbsp;Fahad N. Almutairi ,&nbsp;Iskandar Chaabane ,&nbsp;Abderrazek Oueslati ,&nbsp;Abdelhedi Aydi ,&nbsp;Kamel Khirouni","doi":"10.1016/j.jpcs.2025.112631","DOIUrl":"10.1016/j.jpcs.2025.112631","url":null,"abstract":"<div><div>The development of multifunctional materials represents a leading area of research, aiming to enhance material versatility for a wide range of applications. Ferrite materials have garnered important interest due to their exceptional properties. In this study, LiMg₀.₅Fe₂O₄ was synthesized by solid-state reaction with sintering at 1100 °C. X-ray powder diffraction confirmed the formation of a single cubic spinel phase with the Fd <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> m space group. The scanning electron microscopy revealed a grain size of approximately 2.27 μm. Impedance spectroscopy was conducted over a temperature range of 300 K–390 K and a frequency range of 10²Hz–10⁶ Hz. The Nyquist plot highlighted the contributions of grain, grain boundary, and electrode effects across a studied temperature range. AC conductivity follows the Jonscher law and conduction mechanisms governed by the correlated barrier hopping and non-overlapping small-polaron tunneling models. Furthermore, the temperature coefficient of resistivity suggests that LiMg₀.₅Fe₂O₄ is a promising candidate for optoelectronic devices, infrared radiation detection, and bolometric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112631"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445270","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":"“Enhanced supercapacitor and catalytic properties of CuMn-MOF/Ag composites for energy storage and hydrogen evolution”","authors":"Muhammad Zeeshan ,&nbsp;Soumaya Gouadria ,&nbsp;Fatma Alharbi ,&nbsp;M. Waqas Iqbal ,&nbsp;Muhammad Arslan Sunny ,&nbsp;Haseebul Hassan ,&nbsp;N.A. Ismayilova ,&nbsp;Hussein Alrobei ,&nbsp;Yazen M. Alawaideh ,&nbsp;Ehtisham Umar","doi":"10.1016/j.jpcs.2025.112632","DOIUrl":"10.1016/j.jpcs.2025.112632","url":null,"abstract":"<div><div>Supercapattery devices combine supercapacitors' high power density (P_d) and cycling longevity with batteries' energy density (E_d). Metal-organic frameworks (MOFs) are ideal for energy storage due to their enhanced surface area, tunable porous architecture, and structural durability. In this study, CuMn-MOF doped with Ag nanoparticles was synthesized via the hydrothermal method, which offers precise control over morphology and crystallinity. The resulting CuMn-MOF/Ag composite, characterized by XRD, SEM, XPS, and BET analysis, demonstrated well-defined crystalline structures with a high surface area. Electrochemical evaluations revealed a phenomenal capacity density (Qs) of 2800 C/g at 2.0 A/g in three-electrode systems. When employed in a supercapattery device (CuMn-MOF/Ag//AC), the composite executed a specific energy of 63 Wh/kg at a specific power of 1690 W/kg, with remarkable cycling performance, retaining 90 % of its capacity over 12,000 cycles. CuMn-MOF/Ag exhibited efficient hydrogen evolution reaction (HER) performance, with a minimal overpotential of 101.41 mV and a Tafel slope of 50.0 mV/dec. The combination of high-performance energy storage capabilities and efficient catalytic activity underscores the versatility of CuMn-MOF/Ag for applications in renewable energy systems, hydrogen production, and portable electronics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112632"},"PeriodicalIF":4.3,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445269","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":"Metastable wurtzite CuInS2@C3N4 for supercapacitor application","authors":"Vyshakh Viswanath N,&nbsp;Krishnendu Biswas","doi":"10.1016/j.jpcs.2025.112627","DOIUrl":"10.1016/j.jpcs.2025.112627","url":null,"abstract":"<div><div>Heavy metal free ternary CuInS₂ nano crystals with metastable wurtzite phase hold great potential for the application like photocatalysis due to its anisotropic crystal structure. Nonetheless, research on their ability to store energy has not yet been reported. In this study hexagonal wurtzite CuInS₂ with snow-flake like morphology is synthesized using ethylenediamine as a solvent and chelating agent. A composite with conducting graphitic carbon nitride is carried out to improve its stability and electronic property. Various characterization techniques like XRD, Raman, SEM and TEM confirm the single phase formation with a snow-flake like morphology. The supercapacitor performance of the 3 % g-C₃N₄ composite examined using CV, GCD and impedance spectroscopy revealed a remarkable specific capacitance of 284 F/g at 1 A/g current density with a nearly 100 % retention of columbic efficiency even after 1000 continuous charge discharge cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112627"},"PeriodicalIF":4.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437158","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":"Evolution of superconducting and normal state properties of Fe1.09Se0.55Te0.45 under pressure","authors":"Manikandan Krishnan ,&nbsp;Kento Ishigaki ,&nbsp;Sathiskumar Mariappan ,&nbsp;Rajkumar Sokkalingam ,&nbsp;Jun Gouchi ,&nbsp;Dilip Bhoi ,&nbsp;Raman Sankar ,&nbsp;Ponniah Vajeeston ,&nbsp;Qiang Jing ,&nbsp;Yoshiya Uwatoko ,&nbsp;Bo Liu ,&nbsp;Arumugam Sonachalam","doi":"10.1016/j.jpcs.2025.112628","DOIUrl":"10.1016/j.jpcs.2025.112628","url":null,"abstract":"<div><div>The Fe_1+ySe_1-xTe_x family of iron-based superconductors are extensively investigated for their unconventional nature of superconductivity, which arises from a complex interplay of spin and orbital ordering. At ambient conditions, Fe_1.09Se_0.55Te_0.45 exhibits a superconducting transition below <em>T</em>_<em>c</em>∼14 K and a nematic ordering accompanied by a tetragonal to orthorhombic structural change at (<em>T</em>_s) which is marked by a sign change of Hall coefficient (<em>R</em>_<em>H</em>) from positive to negative. In addition, the normal state resistivity follows a -<em>log</em>(<em>T</em>) increase with decreasing temperature due to the presence of excess Fe impurity acting as Kondo scattering centre. In this work, we investigate the evolution of superconducting and normal state properties of Fe_1.09Se_0.55Te_0.45, a member of the Fe_1+ySe_1-xTe_x family, under hydrostatic pressure (<em>P</em>) using magneto-transport, dc magnetization and complementary first-principles band structure calculations. With applied <em>P</em>, the superconducting <em>T</em>_<em>c</em> reveals a dome-like shape, reaching a maximum <em>T</em>_<em>c</em> ∼19.9 K at critical pressure <em>P</em>_c ∼3.3 GPa. Simultaneously, with increasing pressure, both the -<em>log</em>(<em>T</em>) resistivity increase and <em>T</em>_s are gradually suppressed. Near <em>P</em>_c, <em>T</em>_<em>s</em> almost disappears, while the -<em>log</em>(<em>T</em>) resistivity increase persist beyond <em>P</em>_c up to 5 GPa and a Fermi liquid like behaviour emerges around 8 GPa. Furthermore, the band structure calculations suggest a pressure-induced structural change from orthorhombic to monoclinic symmetry near <em>P</em>_<em>c</em>. The nontrivial nature is evidenced by the effects of high pressure on the charge carrier balance, phase transition and superconductivity in Fe_1.09Se_0.55Te_0.45. This nontrivial superconductivity is strongly linked to the significant normal state that arises from the connection between Fermi surface reconstruction and structural phase transitions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112628"},"PeriodicalIF":4.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508323","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":"Superconducting ground state and electronic properties of σ-Phase Ta–W–Mo-Re-Os high entropy alloys","authors":"Manikandan Krishnan ,&nbsp;Jiao Jiao Meng ,&nbsp;Bai-Zhuo Li ,&nbsp;Yanmei Ma ,&nbsp;Cao Wang ,&nbsp;Dilip Bhoi ,&nbsp;Yoshiya Uwatoko ,&nbsp;Qiang Jing ,&nbsp;Bo Liu","doi":"10.1016/j.jpcs.2025.112630","DOIUrl":"10.1016/j.jpcs.2025.112630","url":null,"abstract":"<div><div>We report on a new member of superconducting high entropy alloys, Ta₇W_10+xMo_30-xRe₃₃Os₂₀, 0≤x ≤ 12 (σ-phase), which was synthesized and its superconducting properties were investigated. It was found that bulk superconductivity with a maximum <em>T</em>_<em>c</em> of 5.9 K observed at x = 0. The superconducting <em>T</em>_<em>c</em> decreases with the increase of x, which is directly associated with a reduction in electron-phonon interactions. At low temperatures, the specific heat demonstrates the presence of conventional, fully gapped superconductivity with weak coupling. The collective pinning of vortices is more dominant because point defects play a significant role, as observed from the thermally activated flux flow behaviour. The electronic parameters in these compounds fall within a conventional range on the Uemura plot, suggesting that σ-phase high entropy alloys have a conventional superconducting ground state.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112630"},"PeriodicalIF":4.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579613","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":"Catalytic effect of TiF3 on hydrogenation and dehydrogenation of Mg-based hydrogen storage alloy prepared by milling","authors":"Wei Sun ,&nbsp;Xin Zhang ,&nbsp;Jun Li ,&nbsp;Zheng Cao ,&nbsp;Dianchen Feng ,&nbsp;Jun Peng ,&nbsp;Yan Qi ,&nbsp;Dongliang Zhao ,&nbsp;Yanghuan Zhang","doi":"10.1016/j.jpcs.2025.112626","DOIUrl":"10.1016/j.jpcs.2025.112626","url":null,"abstract":"<div><div>Transition metals or their derivatives are effective catalysts for enhancing the properties of Mg-based hydrogen storage materials. This study focuses on the Ce₅Mg₈₅Ni₁₀+<em>x</em> wt.%TiF₃ (<em>x</em> = 0–7) (Ce₅Mg₈₅Ni₁₀+<em>x</em>TiF₃ (<em>x</em> = 0–7)) composites fabricated by mechanical milling. Moreover, the additive TiF₃ can decrease the initial dehydrogenation temperature of MgH₂ and slightly ameliorate the thermodynamic property. Specifically, the alloy with 5 wt% TiF₃ exhibits the optimal activation performance and kinetics properties which can absorb 4 wt% hydrogen in 24 s at 473 K and desorb 3 wt% hydrogen in 168 s at 573 K. Because of its lowest apparent activation energy for hydrogen desorption (55.87 kJ/mol). Furthermore, the onset dehydrogenation temperature of the alloy with 5 wt% TiF₃ is about 530.4 K, which is believed to be associated with a decline in the thermal stability of magnesium hydride caused by the addition of TiF₃.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112626"},"PeriodicalIF":4.3,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422466","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":"Designing manganese-doped Bi/Bi2O2CO3 microspheres for improved visible-light-induced degradation","authors":"Yu Zhang,&nbsp;Yangang Sun,&nbsp;Luyao Pan,&nbsp;Zhaoxia Wen,&nbsp;Song Yao","doi":"10.1016/j.jpcs.2025.112625","DOIUrl":"10.1016/j.jpcs.2025.112625","url":null,"abstract":"<div><div>Manganese was doped on the microspheres of Bi self-doped Bi₂O₂CO₃ (Bi/BOC) nanosheets by one-step hydrothermal method. A comprehensive analysis was performed on the crystal structure, morphology, electrochemical behavior, and light absorption characteristics of the samples. The photocatalytic activity of Bi/BOC-Mn2 showed notable improvement, leading to a substantial increase in the ciprofloxacin (CIP) degradation rate. Under visible light exposure, CIP degradation reached 93.43 %. The boost in photocatalytic performance arises from the enhanced separation of charge carriers and a broader spectrum of light absorption. Additionally, the photocatalytic mechanism of CIP was investigated through active material capture experiments, identifying superoxide radicals (<strong>•</strong>O₂⁻), electron e^– and holes (h⁺) as key reactive species. This study presents an innovative strategy for developing efficient photocatalysts to break down organic pollutants.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112625"},"PeriodicalIF":4.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143402810","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":"Achieving over 28 % efficiency in inorganic halide perovskite Ca3AsI3: Optimization of electron transport layers via DFT, SCAPS-1D, and machine learning","authors":"Md Sharif Uddin ,&nbsp;S.M Ashikur Rahman ,&nbsp;Md Azizur Rahman ,&nbsp;Sumon Mia ,&nbsp;Mohammed M. Rahman ,&nbsp;Moamen S. Refat","doi":"10.1016/j.jpcs.2025.112622","DOIUrl":"10.1016/j.jpcs.2025.112622","url":null,"abstract":"<div><div>Recent advancements in solar technology underscore the promise of Ca₃AsI₃, a novel cubic perovskite with remarkable physical properties, photovoltaic performance, and machine learning (ML)-assisted predictive potential. This study systematically explores the physical characteristics of Ca₃AsI₃ using density functional theory (DFT) calculations. Thermodynamic stability, phonon properties, and tolerance factor evaluations confirm the high stability of Ca₃AsI₃, which is further validated by mechanical analyses and elastic property calculations. The bandgap analysis reveals a direct bandgap of 1.41 eV at the Γ point, confirming the semiconducting nature of Ca₃AsI₃, further supported by Partial Density of States (PDOS) results. Optical investigations demonstrate strong absorption across the visible to ultraviolet spectrum, as shown by dielectric functions, absorption coefficients, and conductivity measurements. These findings collectively highlight the significant potential of Ca₃AsI₃ perovskite for advanced solar energy applications. The findings were integrated into the Solar Cell Capacitance Simulator in 1 Dimension (SCAPS-1D) to assess the photovoltaic (PV) performance of various electron transport layers (ETLs), including Zinc sulfide (ZnS), Indium (III) sulfide (In₂S₃), Titanium dioxide (TiO₂), and Tungsten disulfide (WS₂). Optimization analysis focused on key parameters such as absorber thickness, ETL thickness, defect density, acceptor density, and interface defect density at the ETL/Ca₃AsI₃ junction. Additionally, temperature effects, quantum efficiency (QE), and current density-voltage (J-V) characteristics were explored. Under ideal conditions, the Al/FTO/ETL (ZnS, In₂S₃, TiO₂, WS₂)/Ca₃AsI₃/Au structures demonstrated maximum efficiencies of 26.59 %, 19.70 %, 27.95 %, and 28.66 %, respectively, highlighting the promising potential of these configurations. Additionally, we applied a Ridge regressor-based ML model to predict the performance of Ca-perovskite solar cells (PSCs) with TiO₂ as the ETL. A dataset of 2187 data points from SCAPS-1D simulations was used, varying parameters such as absorber thickness, defect density, and TiO₂ properties. The model demonstrated high accuracy with an RMSE of 0.556 and an R-squared value of 0.6917, confirming its effectiveness in modeling Ca-PSC characteristics. These findings highlight the potential of Ca₃AsI₃ as a promising material for optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112622"},"PeriodicalIF":4.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387017","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 structural, elastic, electronic, optical properties and thermoelectric properties of Na2XGaF6 (X = In, or Tl) double perovskite: DFT study","authors":"Gohar Ayub ,&nbsp;Nasir Rahman ,&nbsp;Mudasser Husain ,&nbsp;Wafa Mohammed Almalki ,&nbsp;Hind Albalawi ,&nbsp;Vineet Tirth ,&nbsp;Khamael M. Abualnaja ,&nbsp;Farooq Ali ,&nbsp;Rajwali Khan ,&nbsp;Mohammad Sohail","doi":"10.1016/j.jpcs.2025.112617","DOIUrl":"10.1016/j.jpcs.2025.112617","url":null,"abstract":"<div><div>Double perovskites exhibit considerable potential for optoelectronic and thermoelectric applications, positioning them as strong contenders for efficient and reliable renewable energy systems. Our study focuses on the cubic Na₂XGaF₆ (X = In or Tl) double perovskite using density functional theory (DFT). We utilize the GGA and mBJ methods to account for exchange-correlation effects, with GGA employed to determine the ground state energy and optimal structural parameters, highlighting the stability of Na₂XGaF₆ (X = In or Tl) through its formation energy, tolerance factor, and octahedral tilting. Mechanical property evaluations indicate the brittle nature of the material. The bandgaps of Na₂InGaF₆ and Na₂TlGaF₆ double perovskites are found to be 2.6 eV and 5.84 eV, respectively, using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for band structure and optical property analysis. Optical property assessments reveal significant polarization in the UV and visible spectrum, suggesting Na₂XGaF₆ as a promising candidate for photovoltaic applications. The thermoelectric performance of Na₂XGaF₆ (X = In, Tl) was evaluated using Boltzmann transport theory. Both compounds showed increasing electrical conductivity and power factor with temperature, while ZT slightly decreased. Na₂TlGaF₆ exhibited better thermal stability, making it more suitable for high-temperature thermoelectric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112617"},"PeriodicalIF":4.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394381","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}