Journal of Physics and Chemistry of Solids最新文献

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Design of S-scheme Fe3S4/Mn3O4 magnetic nanocomposites as photo-Fenton-like catalysts for efficient pollutant degradation S-scheme Fe3S4/Mn3O4磁性纳米复合材料光fenton -like催化剂的设计
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-22 DOI: 10.1016/j.jpcs.2025.112845
Haya Alhummiany
{"title":"Design of S-scheme Fe3S4/Mn3O4 magnetic nanocomposites as photo-Fenton-like catalysts for efficient pollutant degradation","authors":"Haya Alhummiany","doi":"10.1016/j.jpcs.2025.112845","DOIUrl":"10.1016/j.jpcs.2025.112845","url":null,"abstract":"<div><div>The growing prevalence of organic contaminants in aquatic environments, particularly persistent and non-chromophoric compounds, poses significant environmental and regulatory challenges due to their resistance to conventional water treatment methods. In this work, we present the synthesis of a novel magnetic Fe<sub>3</sub>S<sub>4</sub>/Mn<sub>3</sub>O<sub>4</sub> composite via a one-step hydrothermal process, engineered to enhance photocatalytic degradation efficiency under visible light irradiation. This strategy offers a sustainable and eco-friendly approach to addressing the critical need for robust, reusable, and low-leaching catalysts capable of degrading both dye-based and non-dye organic pollutants. Photocatalytic performance evaluation revealed that the Fe<sub>3</sub>S<sub>4</sub>/Mn<sub>3</sub>O<sub>4</sub> composite achieved over 97.5 % degradation of methylene blue (MB) within 45 min at near-neutral pH, with high rate constant. Furthermore, the composite exhibited superior activity toward the recalcitrant, colorless pollutant Trichlorophenol (TCP), demonstrating degradation efficiencies much higher than those of Fe<sub>3</sub>S<sub>4</sub> and Mn<sub>3</sub>O<sub>4</sub>, respectively. Incorporation of Mn<sub>3</sub>O<sub>4</sub> was also found to significantly suppress sulphur leaching, thereby enhancing the material's environmental stability. Reactive species trapping experiments identified photogenerated holes (h<sup>+</sup>), superoxide radicals (<sup>•</sup>O<sub>2</sub><sup>−</sup>), and hydroxyl radicals (<sup>•</sup>OH) as the principal active species contributing to the degradation process.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112845"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195446","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}
引用次数: 0
Enhanced dielectric and ferroelectric response of rGO incorporated K0.5Na0.5NbO3 hybrid system K0.5Na0.5NbO3混合体系增强了氧化石墨烯的介电和铁电响应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-22 DOI: 10.1016/j.jpcs.2025.112875
Neha Kumari , Sahil Kumar , Anamol Gautam , Dhananjay K. Sharma , Mamta Shandilya
{"title":"Enhanced dielectric and ferroelectric response of rGO incorporated K0.5Na0.5NbO3 hybrid system","authors":"Neha Kumari ,&nbsp;Sahil Kumar ,&nbsp;Anamol Gautam ,&nbsp;Dhananjay K. Sharma ,&nbsp;Mamta Shandilya","doi":"10.1016/j.jpcs.2025.112875","DOIUrl":"10.1016/j.jpcs.2025.112875","url":null,"abstract":"<div><div>Composite materials offer a wide range of possibilities to enabling advancements in renewable energy storage solutions and efficiency enhancements. The present work investigates the effect of reduced graphene oxide (rGO) incorporation on the structural, impedance, and ferroelectric properties of K<sub>0.5</sub>Na<sub>0.5</sub>NbO<sub>3</sub> (KNN). Samples were synthesized using electrospinning and conventional solid-state methods. The X-ray diffraction analysis confirmed the formation of a well crystallized perovskite phase structure, with rGO incorporation reducing the crystallite size from 42.57 nm to 31.80 nm indicating structural modifications. Rietveld refinement further confirmed the crystal structures of the ceramics with chi-square χ<sup>2</sup> values of 2.28 and 1.76 for KNN and KNN/rGO, respectively. Field emission scanning electron microscopy (FE-SEM) analysis showed the large grains indicating enhanced crystallinity or material aggregation due to rGO. The particle size distribution analysis showed the average sizes of 163.62 nm for KNN and 183.51 nm for KNN/rGO. Dielectric studies as a function of temperature and frequency exhibited phase transitions, with an increased dielectric constant (ɛ<sub>r</sub>) reaching 23,769 for KNN/rGO while 7600 for KNN at 550 °C in the low frequency region. A typical semicircle response has been showed by the impedance diagrams for KNN and KNN/rGO showing the presence of grain/bulk effect of the material. The ferroelectric behaviour was enhanced by rGO incorporation resulting in increased conductivity and remanent polarizations (P<sub>r</sub>), with P<sub>r</sub> increased from 4.43 μC/cm<sup>2</sup> to 6.34 μC/cm<sup>2</sup> at 100Hz along with increased coercive field (E<sub>c</sub>)</div><div>The results presented herein indicate that rGO significantly enhances the dielectric, and ferroelectric properties of KNN, making it a promising candidate for advanced energy applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112875"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131049","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}
引用次数: 0
Adsorption and solar photocatalytic degradation of naphthalene by α-Fe2O3/ZnFe2O4 nanoparticles: Experimental and DFT insights α-Fe2O3/ZnFe2O4纳米颗粒对萘的吸附和太阳光催化降解:实验和DFT研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-21 DOI: 10.1016/j.jpcs.2025.112848
Karima Rouibah , Hana Ferkous , Fatima Zohra Akika , Abir Boublia , Dalila Bousba , Abir Gouasmia , Ibtihal Belal , K.S. Abdel Halim , Malik Albrahim , Yacine Benguerba
{"title":"Adsorption and solar photocatalytic degradation of naphthalene by α-Fe2O3/ZnFe2O4 nanoparticles: Experimental and DFT insights","authors":"Karima Rouibah ,&nbsp;Hana Ferkous ,&nbsp;Fatima Zohra Akika ,&nbsp;Abir Boublia ,&nbsp;Dalila Bousba ,&nbsp;Abir Gouasmia ,&nbsp;Ibtihal Belal ,&nbsp;K.S. Abdel Halim ,&nbsp;Malik Albrahim ,&nbsp;Yacine Benguerba","doi":"10.1016/j.jpcs.2025.112848","DOIUrl":"10.1016/j.jpcs.2025.112848","url":null,"abstract":"<div><div>Concerning pollution control, α-Fe<sub>2</sub>O<sub>3</sub>/ZnFe<sub>2</sub>O<sub>4</sub> heterosystem was prepared by co-precipitation method and used for the removal of hazardous naphthalene through adsorption and solar photocatalysis in an aqueous medium. The material was extensively characterized using X-ray Diffraction (XRD) technique, Raman and Scanning Electron Microscopy coupled with Energy Dispersive X-ray (SEM-EDX) spectroscopies, Brunauer–Emmett–Teller (BET), X-ray photoelectron spectroscopy (XPS) and Diffuse Reflectance Spectroscopy (DRS). Adsorption tests were conducted through detailed kinetic, isotherm, as well as thermodynamic studies, revealing a maximum adsorption rate of 61.1 %. The adsorption pathway was spontaneous, endothermic, and adhered to pseudo-second-order kinetic. Furthermore, the α- α-Fe<sub>2</sub>O<sub>3</sub>/ZnFe<sub>2</sub>O<sub>4</sub> heterostructure exhibited exceptional photocatalytic activity under sunlight irradiation, achieving a naphthalene degradation efficiency of 80.1 % within 90 min. To complement the experimental findings, Density Functional Theory (DFT) calculations yielded a molecular-level understanding of α-Fe<sub>2</sub>O<sub>3</sub>/ZnFe<sub>2</sub>O<sub>4</sub> material's performance. The computational analysis confirmed the thermodynamic stability of the α-Fe<sub>2</sub>O<sub>3</sub>/ZnFe<sub>2</sub>O<sub>4</sub> heterostructure and revealed favorable binding of naphthalene with a calculated binding energy of −1144.49 eV. HOMO-LUMO analysis demonstrated efficient charge separation across the heterostructure, with charge transfer facilitated by the interface between α-Fe<sub>2</sub>O<sub>3</sub> and ZnFe<sub>2</sub>O<sub>4</sub>. Additionally, Non-Covalent Interaction (NCI) analysis and COSMO-RS charge distribution maps identified van der Waals forces as the primary driver of adsorption, aligning with the experimental observation of physisorption. These results underscore the material's dual functionality as an effective adsorbent and photocatalyst, offering a promising solution for wastewater remediation and organic pollutant removal.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112848"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134490","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}
引用次数: 0
Synthesis, photocatalytic, and photoelectric performance of mesoporous Au/TiO2 and Au/TiO2/MWCNT nanocomposites 介孔Au/TiO2和Au/TiO2/MWCNT纳米复合材料的合成、光催化及光电性能
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-20 DOI: 10.1016/j.jpcs.2025.112874
Abdel Khaleq Mousa Alsmadi , Belal Salameh , Owrad Alshammari , Ali Bumajdad , Metwally Madkour
{"title":"Synthesis, photocatalytic, and photoelectric performance of mesoporous Au/TiO2 and Au/TiO2/MWCNT nanocomposites","authors":"Abdel Khaleq Mousa Alsmadi ,&nbsp;Belal Salameh ,&nbsp;Owrad Alshammari ,&nbsp;Ali Bumajdad ,&nbsp;Metwally Madkour","doi":"10.1016/j.jpcs.2025.112874","DOIUrl":"10.1016/j.jpcs.2025.112874","url":null,"abstract":"<div><div>This study explores the photocatalytic and photoelectric performance of ternary Au/TiO<sub>2</sub>/MWCNT nanocomposites. XRD, TEM, XPS, and UV–Vis analyses verify the effective dispersion of TiO<sub>2</sub> and Au nanoparticles within the MWCNT matrix. Under UV irradiation, the optimized Au/TiO<sub>2</sub>/MWCNT composite exhibits a substantial enhancement in the catalytic performance compared to pure TiO<sub>2</sub> nanoparticles. This enhancement stems from extended visible-light absorption, minimized electron-hole recombination, and effective charge transfer mechanisms facilitated by Au particles and MWCNTs. The optimized composite achieves a 2.7-fold increase in the methylene blue (MB) photo-degradation rate constant relative to pure TiO<sub>2</sub>, with 87 % MB degradation after 120 min of UV irradiation. Additionally, the photoelectric conversion efficiency of dye-sensitized solar cells increases from 1.26 % for pure TiO<sub>2</sub> to 3.37 % for the Au/TiO<sub>2</sub>/MWCNT composite. These improvements are attributed to enhanced interfacial charge transport, increased specific surface area, reduced band gap energy, and the plasmonic effect of Au particles. PL and EIS measurements support the proposed charge mechanism and confirm the improved carrier density in the Au/TiO<sub>2</sub>/MWCNT composites. These findings highlight the potential of Au/TiO<sub>2</sub>/MWCNT composites for advanced photocatalytic and photovoltaic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112874"},"PeriodicalIF":4.3,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116371","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}
引用次数: 0
First-principles exploration of layer-dependent physical properties in vanadium-based MXene 钒基MXene层依赖物理性质的第一性原理探索
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-19 DOI: 10.1016/j.jpcs.2025.112865
Shabir Ali , Wang Xinhua , Tao Sun , Sohail Ahmad , Zahra Bayhan
{"title":"First-principles exploration of layer-dependent physical properties in vanadium-based MXene","authors":"Shabir Ali ,&nbsp;Wang Xinhua ,&nbsp;Tao Sun ,&nbsp;Sohail Ahmad ,&nbsp;Zahra Bayhan","doi":"10.1016/j.jpcs.2025.112865","DOIUrl":"10.1016/j.jpcs.2025.112865","url":null,"abstract":"<div><div>MXene are a new class of materials that have gained great attention due to their potential as multifunctional materials for a variety of advanced technological applications. The density functional theory was utilized to investigate the effect of layer-dependent physical properties of V-based MXenes. Therefore, first principle calculation was conducted to examine the effect of atomic layers on the structure stability, electronic, optical and thermodynamic properties of investigated compounds. The findings indicate that the atomic layers significantly affect structural stability. The electronic properties reveal that V-based MXenes are metallic in nature, as increase the atomic layers the total density of states at fermi level increases. The optical properties of different atomic layers were calculated, and the results showed that increasing the number of layers leads to an increase in optical properties. Furthermore, the thermodynamic properties of V-based MXenes such as bulk modulus, Debye temperature, heat capacity, entropy and Gibbs free energy with different atomic layers were calculated through Gibbs2 code. An increase in the number of atomic layers leads to significant changes in the physical properties, enhancing their suitability for optoelectronic and energy storage applications. The study of V-based MXenes in this work offers valuable insights for the advancement of cutting-edge technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112865"},"PeriodicalIF":4.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144106115","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}
引用次数: 0
Adsorption of monolayer penta-CdSe2 by atoms: A first-principles study 原子对单层五cdse2的吸附:第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-16 DOI: 10.1016/j.jpcs.2025.112871
Xiao-Ping Wei , Jiang-Liu Meng , Hao-Kai Sun , Ya-Ling Zhang , Xiaoma Tao
{"title":"Adsorption of monolayer penta-CdSe2 by atoms: A first-principles study","authors":"Xiao-Ping Wei ,&nbsp;Jiang-Liu Meng ,&nbsp;Hao-Kai Sun ,&nbsp;Ya-Ling Zhang ,&nbsp;Xiaoma Tao","doi":"10.1016/j.jpcs.2025.112871","DOIUrl":"10.1016/j.jpcs.2025.112871","url":null,"abstract":"<div><div>Pentagonal CdSe<sub>2</sub> is a theoretically predicted two-dimensional (2D) material with room-temperature stability, offers unique electronic and structural properties but remains unexplored in terms of adsorption-driven functionalization. Using first-principles density-functional theory calculations, we systematically investigate the adsorption of 14 atoms, including non-metals (H, C, N, O, F), alkali and alkaline-earth metals (Li, Na, K, Mg, Ca), and noble metals (Pd, Ag, Pt, Au)—on monolayer CdSe<sub>2</sub>. All adsorption processes are energetically favorable, with adsorption energies spanning −0.39 to −4.86 eV, where noble metals (e.g., Pt: 4.83 eV) and non-metals (e.g., C: 4.86 eV) exhibit the strongest binding. H, N, Li, Na, Ag, and Au adsorption induces ferromagnetism, with magnetic moments ranging 0.56–0.98 μ<sub>B</sub>, transforming non-magnetic CdSe<sub>2</sub> into a magnetic semiconductor or metal. F and K adsorption metallizes the system by reducing the bandgap from 1.48 eV (pristine) to 0.00 eV. Work function is tunable over 4.49–5.89 eV, with alkali metals significantly lowering work function, ideal for photoelectron emission. Charge transfer analyses reveal ionic bonding for F (−0.75 e) and covalent/metallic interactions for C, N, and O. These results demonstrate that targeted atomic adsorption enables precise control over CdSe<sub>2</sub>'s electronic, magnetic, and surface properties, positioning it for applications in spintronics, catalysis, and energy storage. Our work bridges theoretical predictions with functional design, urging experimental validation of CdSe<sub>2</sub> synthesis and adsorption engineering.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112871"},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098900","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}
引用次数: 0
Theoretical insights into lead-free planer Cs2AuBiCl6 based double perovskite solar cells with various charge transport layers via numerical analysis 基于Cs2AuBiCl6的无铅刨床双钙钛矿太阳能电池的数值分析
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-16 DOI: 10.1016/j.jpcs.2025.112872
Apon Kumar Datta , M. Khalid Hossain , M. Shihab Uddin , Abhinav Kumar , Ashish Agrawal , H. Bencherif , Nouf H. Alotaibi , V.K. Mishra
{"title":"Theoretical insights into lead-free planer Cs2AuBiCl6 based double perovskite solar cells with various charge transport layers via numerical analysis","authors":"Apon Kumar Datta ,&nbsp;M. Khalid Hossain ,&nbsp;M. Shihab Uddin ,&nbsp;Abhinav Kumar ,&nbsp;Ashish Agrawal ,&nbsp;H. Bencherif ,&nbsp;Nouf H. Alotaibi ,&nbsp;V.K. Mishra","doi":"10.1016/j.jpcs.2025.112872","DOIUrl":"10.1016/j.jpcs.2025.112872","url":null,"abstract":"<div><div>To address the environmental and public health concerns arising from the release of lead toxins into the air and water, it is crucial to consider alternatives to lead-based perovskite solar cells (PSCs). Lead-free perovskite materials present themselves as a promising candidate for photovoltaic applications. This study investigates the potential of Cs<sub>2</sub>AuBiCl<sub>6</sub>, a lead-free perovskite, as a substitute for lead-based perovskite materials in solar cells. This double perovskite material exhibits notable advantages, including a high absorption coefficient, less reflectivity, and an optimal bandgap of 1.12 eV, making it more promising for efficient solar cell applications. Various organic-inorganic Hole transport layers (HTLs) including SWCNT, Cu<sub>2</sub>Te, PTAA, MoO<sub>3</sub>, GaAs, Carbon, MoS<sub>2</sub>, C6TBTAPH<sub>2</sub>, NiCo<sub>2</sub>O<sub>4</sub>, C<sub>6</sub>TBTAPH<sub>2</sub> and different Electron transport layers (ETLs) like CdZnS, ZnO, ZnSe, PC<sub>60</sub>BM are used to explore Cs<sub>2</sub>AuBiCl<sub>6</sub> based PSC in this study. A total of ten different combinations of device structures are explored throughout this study where numerous device parameters like thickness, defect density, donor density, and acceptor density are optimized. After optimization of device parameters, all of the devices have continuously attained far greater efficiency levels. Out of all these combinations, the device structure with a ZnSe ETL and Cu<sub>2</sub>Te HTL achieves the highest PCE of 32.36 %. The effect of JV characteristics, series and shunt resistance, generation, and recombination rate are also observed in this study. All the simulations of this study are carried out with SCAPS-1D software. This study suggests that Cs<sub>2</sub>AuBiCl<sub>6</sub> double perovskite material can play a pivotal role in the field of solar cell technology as an efficient absorber layer.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112872"},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098703","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}
引用次数: 0
First-principles study on the physical properties of double perovskites LiX3H8 (X = Ni and Mn) for hydrogen storage 储氢用双钙钛矿LiX3H8 (X = Ni和Mn)物理性质的第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-16 DOI: 10.1016/j.jpcs.2025.112867
Zakaria El Fatouaki , Abdellah Tahiri , Abderrahim Jabar , Mohamed Idiri
{"title":"First-principles study on the physical properties of double perovskites LiX3H8 (X = Ni and Mn) for hydrogen storage","authors":"Zakaria El Fatouaki ,&nbsp;Abdellah Tahiri ,&nbsp;Abderrahim Jabar ,&nbsp;Mohamed Idiri","doi":"10.1016/j.jpcs.2025.112867","DOIUrl":"10.1016/j.jpcs.2025.112867","url":null,"abstract":"<div><div>This study explores for the first time the physical properties of novel hydrides LiX<sub>3</sub>H<sub>8</sub> (where X = Ni and Mn) as promising candidates for hydrogen storage applications, with particular emphasis on their ionic conductivity behavior under temperature variation. Using density functional theory (DFT)-based simulations, a comprehensive analysis covering structural, electronic, elastic, thermodynamic, ion diffusion, and hydrogen storage properties was performed. The materials exhibit mechanical and thermodynamic stability, as confirmed by phonon spectra (absence of imaginary frequencies), compliance with Born and Huang criteria, and negative formation energies. LiMn<sub>3</sub>H<sub>8</sub> demonstrates enhanced mechanical rigidity, with higher compressibility, shear modulus, and Young's modulus compared to LiNi<sub>3</sub>H<sub>8</sub>. Both compounds show ductile behavior, as revealed by Poisson's ratio and Pugh's B/G ratio, which is desirable for hydrogen storage systems. The hydrogen storage capacities are estimated at 4.23 wt% for LiNi<sub>3</sub>H<sub>8</sub> and 4.49 wt% for LiMn<sub>3</sub>H<sub>8</sub>, with corresponding desorption temperatures of 325.02 K and 325.82 K, respectively. Hydride ion (H<sup>−</sup>) migration barriers are calculated as 0.275 eV for LiNi<sub>3</sub>H<sub>8</sub> and 0.299 eV for LiMn<sub>3</sub>H<sub>8</sub>, indicating efficient diffusion, particularly in LiNi<sub>3</sub>H<sub>8</sub>. At room temperature (300 K), ionic conductivities reach 0.321 S/cm for LiNi<sub>3</sub>H<sub>8</sub> and 0.145 S/cm for LiMn<sub>3</sub>H<sub>8</sub>, confirming their suitability for fast ion transport. Hydride materials LiX<sub>3</sub>H<sub>8</sub> (where X = Ni and Mn) are positioned as attractive materials for next-generation hydrogen storage devices based on these discoveries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112867"},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083756","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}
引用次数: 0
First principle investigations of electronic, ferromagnetic, and thermoelectric aspects of chalcogenides BeCe2X4 (X = S, Se, Te) for spintronics 自旋电子学中硫族化合物BeCe2X4 (X = S, Se, Te)的电子、铁磁和热电方面的第一性原理研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-15 DOI: 10.1016/j.jpcs.2025.112843
Nessrin A. Kattan , Ahmad Ayyaz , Hanof Dawas Alkhaldi , Noura Dawas Alkhaldi , S. Bouzgarrou , Imed Boukhris , Hind Albalawi , Q. Mahmood , M.S. Al-Buriahi
{"title":"First principle investigations of electronic, ferromagnetic, and thermoelectric aspects of chalcogenides BeCe2X4 (X = S, Se, Te) for spintronics","authors":"Nessrin A. Kattan ,&nbsp;Ahmad Ayyaz ,&nbsp;Hanof Dawas Alkhaldi ,&nbsp;Noura Dawas Alkhaldi ,&nbsp;S. Bouzgarrou ,&nbsp;Imed Boukhris ,&nbsp;Hind Albalawi ,&nbsp;Q. Mahmood ,&nbsp;M.S. Al-Buriahi","doi":"10.1016/j.jpcs.2025.112843","DOIUrl":"10.1016/j.jpcs.2025.112843","url":null,"abstract":"<div><div>The rare earth spinel's chalcogenides are emerging aspirants for spintronic technology in which the spin of electrons controls the storage and transfer of electronic data. Therefore, this article elaborates on the electronic, magnetic, and transport behaviors of Ce-doped spinel's chalcogenides BeCe<sub>2</sub>X<sub>4</sub> (X = S, Se, Te). The preliminary evaluations of energy release during optimization confirm the ferromagnetic states are more stable than paramagnetic, antiferromagnetic states. The formation energy further consolidates their thermodynamic stability. The Heisenberg model evaluates the Curie temperature, and the complete spin polarization of electrons is determined by spin polarization density calculations at the Fermi level. The density of states and band structures show the Half-metallic ferromagnetism. Furthermore, the role of the exchange mechanism of electrons in ferromagnetism has been addressed by exchange energies and exchange constants that arise due to p-states of chalcogenides ions (S, Se, Te) and f-states of Ce. The distribution of the magnetic moments of Ce to nonmagnetic elements (Be, X) and interstitial positions of structures is secured ferromagnetism by exchanging electrons and avoiding Ce ions' clustering. Finally, the thermoelectric behavior and its impact on electron spin for these materials are also elaborated briefly. The low lattice thermal conductivity increases their importance for reliable spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112843"},"PeriodicalIF":4.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088727","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}
引用次数: 0
Near-infrared scintillation response of Bi2O3-doped Al2O3–GeO2 glasses bi2o3掺杂Al2O3-GeO2玻璃的近红外闪烁响应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-05-15 DOI: 10.1016/j.jpcs.2025.112863
Naoki Kawano , Kenji Shinozaki , Daisuke Nakauchi , Takumi Kato , Kai Okazaki , Kensei Ichiba , Toshiaki Kunikata , Akihiro Nishikawa , Keiichiro Miyazaki , Takayuki Yanagida
{"title":"Near-infrared scintillation response of Bi2O3-doped Al2O3–GeO2 glasses","authors":"Naoki Kawano ,&nbsp;Kenji Shinozaki ,&nbsp;Daisuke Nakauchi ,&nbsp;Takumi Kato ,&nbsp;Kai Okazaki ,&nbsp;Kensei Ichiba ,&nbsp;Toshiaki Kunikata ,&nbsp;Akihiro Nishikawa ,&nbsp;Keiichiro Miyazaki ,&nbsp;Takayuki Yanagida","doi":"10.1016/j.jpcs.2025.112863","DOIUrl":"10.1016/j.jpcs.2025.112863","url":null,"abstract":"<div><div>Al<sub>2</sub>O<sub>3</sub>–GeO<sub>2</sub> glasses doped with Bi<sub>2</sub>O<sub>3</sub> (0.1 %, 0.5 %, and 1.0 %) were fabricated for the development of near-infrared scintillators. The Bi<sub>2</sub>O<sub>3</sub>-doped Al<sub>2</sub>O<sub>3</sub>–GeO<sub>2</sub> glasses showed a broadband emission peaking at approximately 1100–1200 nm in photoluminescence, and the broadband emission should be related to the <sup>3</sup>P<sub>1</sub>→<sup>3</sup>P<sub>0</sub> transition of Bi<sup>+</sup>. Furthermore, the broad peak was also detected at approximately 1100 nm under X-ray radiation, and the 0.1 % Bi<sub>2</sub>O<sub>3</sub>-doped Al<sub>2</sub>O<sub>3</sub>–GeO<sub>2</sub> glass showed the highest photoluminescence and scintillation intensity. Moreover, the near-infrared scintillation performance was investigated using a InGaAs photodiode, and the minimum measurable dose rate of the 0.1 % Bi<sub>2</sub>O<sub>3</sub>-doped Al<sub>2</sub>O<sub>3</sub>–GeO<sub>2</sub> glass was about 25 mGy/h that was lower than that of some inorganic single crystals such as SrY<sub>2</sub>O<sub>4</sub>:Nd.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112863"},"PeriodicalIF":4.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088729","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}
引用次数: 0
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