Journal of Physics and Chemistry of Solids最新文献

{"title":"First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications","authors":"Aurwa Jamil ,&nbsp;Hafsa Dawood ,&nbsp;Rimsha Aslam ,&nbsp;Refka Ghodhbani ,&nbsp;Mohamed Hussien ,&nbsp;Umbreena Yaqoob ,&nbsp;Muhammad Nasir Rasul","doi":"10.1016/j.jpcs.2025.112954","DOIUrl":"10.1016/j.jpcs.2025.112954","url":null,"abstract":"<div><div>Half-Heusler alloys are renowned for their exceptional properties, making them a compelling subject of research across diverse fields such as optoelectronics and renewable energy. This study scrutinizes the RbBaX (X = P, As, Sb, Bi) compounds using first-principles calculations built upon density functional theory via generalized gradient approximation and modified Becke-Johnson potentials schemes. The compounds confirm the thermodynamic and mechanical stability with lattice constants 7.8135 Å, 8.0009 Å, 8.4225 Å, and 8.5648 Å of RbBaX (X = P, As, Sb, Bi) respectively. The electronic properties revealed band gaps of 0.9768 (2.4567), 0.7739 (2.1084), 1.0471 (2.1523), and 0.5852 (1.43864) eV for RbBaX (X = P, As, Sb, Bi) via GGA (mBJ) potentials, indicating their potential for optoelectronic applications. The molecular orbital analysis shows p-type interactions in the HOMO and s-type interactions in the LUMO, while the –COHP analysis highlights the strongest anti-bonding interactions at X–Rb sites. The computed optical properties including dielectric function ɛ(ω), effective electron number (N_eff), absorption coefficient α(ω), optical conductivity σ(ω), refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), and energy loss function L(ω) have been extensively analyzed, underscoring their suitability for intermediate solar band energy harvesting and sensor applications. Additionally, the physico-mechanical characteristics and anisotropic behavior in 2D and 3D crystallographic planes demonstrate the material's robustness. The comprehensive findings highlight the significant potential of RbBaX (X = P, As, Sb, Bi) compounds in advanced technological applications, particularly in solar energy, sensing devices, renewable energy technologies, and optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112954"},"PeriodicalIF":4.3,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322569","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":"Fabrication, phytotoxicity, and electrochemical performance of rare-earth metal-based mixed La–Ce cobaltite nanospheres: Applications in energy storage and environmental remediation","authors":"Vinaya Jose ,&nbsp;Vismaya Jose ,&nbsp;Elizabeth Kuruvilla ,&nbsp;Arputharaj Samson Nesaraj","doi":"10.1016/j.jpcs.2025.112935","DOIUrl":"10.1016/j.jpcs.2025.112935","url":null,"abstract":"<div><div>The rare-earth metal-based mixed La–Ce cobaltite (La_1-xCe_xCoO₃) nanospheres were prepared using a hydrothermal synthetic route followed by annealing. La–Ce cobaltites were analyzed using FTIR, XPS, XRD, FESEM, HRTEM, UV–Vis, EDAX, Mott-Schottky and BET techniques. The mixed La–Ce cobaltite catalysts were evaluated for photocatalytic activity (PCA) in the degradation of Methyl orange (MO), Bromophenol blue (BPB), and Mixed dye effluent (MO + BPB, 1:1 v/v). The best-performing Ce-LCO 4 catalyst showed outstanding PCA values for MO (81 %), BPB (90 %), and MO + BPB (84 %) degradation under visible light illumination. Ce-LCO 4 achieved a PCA of 88 % after the fourth cycle, demonstrating excellent recycle characteristics. Radical analysis was carried out using different scavengers, including EDTA, IPA, and <em>p</em>-BQ. LCMS analysis was conducted to identify the byproducts formed during degradation process and to propose a plausible mechanistic degradation pathway. The phytotoxicity effects of dye solutions were analyzed using control, treated, and untreated samples in <em>Lathyrus oleraceus</em> to assess real-time application. CV, GCD, and EIS techniques were employed to evaluate their energy-storage performance. The similar b-values obtained for oxidation (0.66) and reduction (0.69) reactions confirm the combined influence of diffusion-controlled and capacitive characteristics. The most efficient Ce-LCO 4 electrode showed a superior capacitance value of 380 F/g at 0.5 A/g and remarkable cycle life of 93 % after 3000 runs. The symmetrical cell was constructed using Ce-LCO 4 as both the cathode and anode to evaluate its overall performance in a practical application.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112935"},"PeriodicalIF":4.3,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312579","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":"Optimization of dimensional stability and capacity of amorphous silicon anode by amorphous aluminum oxide coating: molecular dynamics simulation","authors":"M. Barzegar,&nbsp;M. Aghaie-Khafri","doi":"10.1016/j.jpcs.2025.112947","DOIUrl":"10.1016/j.jpcs.2025.112947","url":null,"abstract":"<div><div>Silicon is considered one of the most appealing materials for lithium-ion battery anodes owing to its high capacity. However, during the lithiation process silicon suffers from considerable volume expansion which results in the massive cracking and subsequent loss of capacity. Amorphous aluminum oxide is a protective layer that can improve the battery performance. In the present research, molecular dynamic simulation is performed to improve the optimal thickness and porosity (density) of the coating layer of amorphous nanowires to maintain dimensional stability as well as a reasonable capacity. The results of the simulations clearly show that coatings with thickness of 4 and 6 Å have a very subtle effect on Structural stability of the amorphous nanowires and will be cracked. Nanowires with 8 Å coating can resistant to detrimental deformation so that volume change reaches about 50 % but capacity reduce to 1000 mAh g-1 during lithiation. Reducing the density as well as increasing the porosity of the coating up to 10 %, maintains the stability of the coating and results in 82 % volume change which increases the capacity to 1500 mAh g-1. The radial distribution of residual stresses is also calculated to examine the impact of coating and porosity on structural integrity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112947"},"PeriodicalIF":4.3,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322572","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":"Rapid screening strategy for aluminum-ion battery cathode materials using data-driven filtering and Ab initio calculations","authors":"L.C. Maciel ,&nbsp;O.M. Sousa ,&nbsp;F.O. Carvalho ,&nbsp;L.V.C. Assali ,&nbsp;M.V. Lalic ,&nbsp;C.M. Araujo ,&nbsp;O. Eriksson ,&nbsp;H.M. Petrilli ,&nbsp;A.B. Klautau","doi":"10.1016/j.jpcs.2025.112948","DOIUrl":"10.1016/j.jpcs.2025.112948","url":null,"abstract":"<div><div>The development of high-performance and cost-effective cathode materials is critical for advancing aluminum-ion battery (AIB) technology as a sustainable alternative to lithium-ion batteries. In this study, we employed a rapid screening strategy that integrates data-driven filtering with <em>ab initio</em> density functional theory (DFT) calculations to accelerate the discovery of promising AIB cathodes. Utilizing an extensive dataset of over 154,500 inorganic compounds from the Materials Project (MP) database, candidate materials were systematically evaluated based on criteria including thermodynamic stability, theoretical specific capacity, electrical conductivity, environmental compatibility, and economic feasibility. This approach led to the identification of six promising cathode materials: AlCuS₂, AlCuSe₂, AlFe₂O₄, AlFeO₃, AlVO₃, and AlMnO₃. Among these, AlFeO₃ and AlMnO₃ emerged as the most promising candidates, exhibiting outstanding electrochemical performance with high specific capacities (614.59 mAh/g and 618.88 mAh/g, respectively), significant operating voltages (3.61 V and 3.41 V), and superior energy densities (2218.67 Wh/kg and 2110.38 Wh/kg). These materials also demonstrated minimal volume changes during charge-discharge cycles, ensuring structural stability for long-term battery operation. Additionally, AlCuS₂ and AlCuSe₂ were identified as viable cathodes for aqueous electrolyte systems due to their lower operating voltages. The results highlight the efficacy of combining computational screening with <em>ab initio</em> calculations in expediting cathode material discovery. This study provides a pathway for future experimental validation and further optimization, paving the way for the development of next-generation AIBs with improved performance, sustainability, and economic viability.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112948"},"PeriodicalIF":4.3,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338915","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":"Prospects of using self-assembled GaN/AlN quantum dots for universal memory elements","authors":"Demid S. Abramkin ,&nbsp;Ivan A. Aleksandrov ,&nbsp;Victor V. Atuchin","doi":"10.1016/j.jpcs.2025.112945","DOIUrl":"10.1016/j.jpcs.2025.112945","url":null,"abstract":"<div><div>The possibility of using self-assembled GaN/AlN quantum dots (SAQDs) for universal memory elements is considered. The energy spectrum of GaN/AlN SAQDs was calculated to reveal the dependence of the electron localization energy (<em>E</em>_loc) on their sizes and elastic deformation. The calculations took into account the effects of strain, spontaneous and piezo-polarization and the quantum confinement effect. The energy spectrum calculations were performed in the 8-band k × p approach. The vertical and longitudinal sizes of the SAQDs were varied over a wide range. To verify the calculations, the calculated SAQDs optical transition energy was compared with the photoluminescence data and information on the SAQDs sizes available in the literature. It was shown that the pseudomorphically strained SAQDs with height &gt;2–3.5 nm (depending on the aspect ratio) are characterized by the electron localization energy value of more than 1.5 eV. According to the literature data, the formation of pseudomorphically strained SAQDs with these sizes is possible, and it makes GaN/AlN SAQDs promising for the fabrication of memory devices with a charge storage time of more than 10 years.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112945"},"PeriodicalIF":4.3,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491396","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":"An extensive screening of unique SrHfO3 perovskite for hydrogen evolution and excellent photocatalytic water splitting application by DFT","authors":"S.S.A. Gillani ,&nbsp;Zainab Mushtaq ,&nbsp;Daud Akhtar ,&nbsp;Rabia Aslam ,&nbsp;Safa Arshad ,&nbsp;Ali Ahmed","doi":"10.1016/j.jpcs.2025.112939","DOIUrl":"10.1016/j.jpcs.2025.112939","url":null,"abstract":"<div><div>In our current research project by using the techniques of GGA-PBE approach, we perform arithmetic calculations for SrHfO₃ at different pressures from 0 GPa to 150 GPa by using the tools of Density Functional Theory (DFT) via CASTEP. It is a pristine effort to calculate structural, electronic, optical and mechanical properties for perovskite type SrHfO₃ for utilization in photocatalytic water splitting application under solar radiations in visible range. These computational Arithematics are performed at 0 GPa, 25 GPa, 50 GPa, 75 GPa, 100 GPa, 125 GPa, and 150 GPa. From structural analysis we come to know that our compound possess cubic nature at all the considered pressures and no phase transition occurs. The negative formation enthalpies confirm its synthesizability and sustainability thermodynamically. By concluding electronic properties, it is confirmed that the tuned band gap at 150 GPa is viable for photocatalytic water splitting application. The optical properties enhance its application in photocatalysis by showing a sharp response towards incoming photons having a good absorption and extinction coefficient with minimal losses in loss function. For dynamical stability, we have calculated phonon dispersion curve which shoes that our compound is dynamically stable. In the end the elastic constants are used to confirm its mechanical stability. With computed parameters we come to know that the brittleness decline with application of pressure and our compound at our considered pressure is highly ductile with enhance its credit points towards hydrogen evolution and photocatalytic water splitting application under solar radiations. In future the experimental work on our considered compound at our profound pressure will really help the nature and mankind with positive aspects by photocatalytic water splitting and removing water contamination. Moreover, while dealing with severe energy crisis, the hydrogen produced via water splitting will serve as a clean and green source of energy for automobiles and other energy consuming appliances.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112939"},"PeriodicalIF":4.3,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312645","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":"Relativistic band structure engineering and optical-thermoelectric properties enhancement in Ho-doped Pr2O3 (1.25%, 2.5%): A DFT-based GGA+U+SOC first-principles study for next-generation PC-LEDs applications","authors":"Salman Ahmad","doi":"10.1016/j.jpcs.2025.112943","DOIUrl":"10.1016/j.jpcs.2025.112943","url":null,"abstract":"<div><div>This study presents a detailed computational analysis of holmium-doped praseodymium oxide (Ho doped-Pr₂O₃), focusing on changes in electronic structure, optical behavior, and thermoelectric performance at 1.25% (Ho–Pr₂O₃) and 2.5% (2Ho–Pr₂O₃) doping levels. Using DFT with GGA+U+SOC, the research explores how Ho doping alters Pr₂O₃'s properties. The band gap increased from 3.31 eV (pure) to 3.52 eV (1.25%) and then dropped to 3.33 eV (2.5%). Formation energy calculations confirmed the stability of the doped structures. Optical results showed preserved transparency in the visible range and improved UV absorption—ideal for phosphor-converted LEDs. Thermoelectric analysis revealed enhanced electrical conductivity and reduced thermal conductivity, though the Seebeck coefficient decreased, lowering the overall ZT value. These findings offer valuable insights into how rare-earth dopants like Ho can tune the optoelectronic and thermoelectric properties of lanthanide oxides, helping to guide the design of advanced materials for energy and photonic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112943"},"PeriodicalIF":4.3,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338913","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":"Calcium-doped bismuth oxybromide microspheres with enhanced photocatalytic degradation for ciprofloxacin under visible light","authors":"Zhaoxia Wen,&nbsp;Yangang Sun,&nbsp;Yu Zhang,&nbsp;Luyao Pan,&nbsp;Song Yao","doi":"10.1016/j.jpcs.2025.112934","DOIUrl":"10.1016/j.jpcs.2025.112934","url":null,"abstract":"<div><div>Rational design of efficient visible-light-responsive photocatalysts is pivotal for antibiotic degradation in aquatic environments. In this work, calcium-doped BiOBr (BOB) nanocomposites with controlled doping ratios were synthesized via a hydrothermal-calcination method and evaluated for ciprofloxacin (CIP) degradation under visible light. Experimental results demonstrate that the BiOBr/Ca-3 (BOB/Ca-3) sample exhibits a 1.64 times enhancement in CIP degradation efficiency compared to pristine BOB. Characterization data revealed that Ca doping optimizes the electronic and structural properties of BOB. Radical trapping experiments confirmed that •O₂⁻ and h⁺ serve as the dominant reactive species. Cycling tests demonstrated the structural stability and recyclability of BOB/Ca-3. This study demonstrates that Ca-doped BOB modification proves to be an effective strategy for developing high-performance photocatalysts toward antibiotic-contaminated wastewater remediation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112934"},"PeriodicalIF":4.3,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290616","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":"Synthesis of uniformly dispersed NiCoFe trimetallic phosphide for efficient overall water splitting","authors":"Liqiang Yang,&nbsp;Liang Li","doi":"10.1016/j.jpcs.2025.112926","DOIUrl":"10.1016/j.jpcs.2025.112926","url":null,"abstract":"<div><div>NiCoFe trimetallic phosphides are synthesized using NiCoFe layered double hydroxides (NiCoFe-LDH) as precursors to investigate the impact of a third transition metal dopant on water-splitting properties. The ordered arrangement of transition metal ions within the LDH structure facilitates the phosphorization process, resulting in uniformly dispersed Ni_xCo₂Fe–P composites. The heterojunctions between different adjacent phosphide species facilitate electron transfer, modulate the electronic structure of active sites, and improve electrocatalytic properties. Compared to bimetallic phosphide. The Ni_0.3Co₂Fe–P composite exhibits the highest catalytic performance in both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in 1 M KOH. At the current density of 10 mA cm⁻², the overpotential for HER and OER is only 91 mV and 290 mV, respectively. As a bifunctional electrocatalyst in an alkaline media, it requires a cell voltage of only 1.61 V to initiate the reaction, with stable electrolysis performance at 10 mA cm⁻² for at least 24 h without any deviation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112926"},"PeriodicalIF":4.3,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144281019","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 multifaceted stability of a two-dimensional GeN3 monolayer: A potential anode for alkali-ion battery applications","authors":"Liaqat Ali ,&nbsp;Javed Rehman ,&nbsp;Chong-Wen Zhou","doi":"10.1016/j.jpcs.2025.112940","DOIUrl":"10.1016/j.jpcs.2025.112940","url":null,"abstract":"<div><div>Lithium (Li) and sodium-ion batteries (SIBs) operate on similar principles and are highly effective for energy storage applications. Over the past decade, the use of two-dimensional (2D) materials as both the LIBs and SIBs anode has made remarkable progress due to their unique layered structures, extensive planar surfaces, and abundantly accommodating active sites. Using first-principles calculations (DFT), we examined the surface chemistry and important related parameters of a two-dimensional monolayer GeN₃ for its application as a potential anode material for LIBs and SIBs. GeN₃ monolayer exhibits robust thermodynamic stability up to 1000 K, according to ab initio molecular dynamics (AIMD) simulations. Moreover, Li and Na show strong binding interactions with one of the favorable sites on the GeN₃ monolayer, along with essential charge (q) transfer from Li⁺/Na⁺ to the GeN₃ sheet, thereby confirming the electrochemical reaction between Li⁺/Na⁺ and the host material. In addition, the maximum theoretical storage capacity obtained for Li-ion and Na-ion in the GeN₃ monolayer is 467.4 and 350.6 mA h g⁻¹, respectively. These compelling results from the current study establish a theoretical and technical framework for the progress of LIBs and SIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112940"},"PeriodicalIF":4.3,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312518","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}