Journal of Physics and Chemistry of Solids最新文献

{"title":"Corrigendum to “Synergistic interface engineering of tungsten disulfide (WS2) with iron-cobalt-tellurium-zirconium (FeCoTeZr) for supercapattery devices” [J. Phys. Chem. Solid. 197 (2025) 112425]","authors":"Muhammad Zahir Iqbal , Hussain Tariq , Ayesha Zakir , Asma Khizar , Abhinav Kumar , Moonis Ali Khan","doi":"10.1016/j.jpcs.2025.112790","DOIUrl":"10.1016/j.jpcs.2025.112790","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112790"},"PeriodicalIF":4.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144068476","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":"First-principles calculations to investigate Structural, electronic, elastic, optical and thermoelectric properties of BGaN2 bilayer systems","authors":"Umar Ayaz Khan ,&nbsp;Kakul Husain ,&nbsp;Safi Ullah ,&nbsp;Salhah Hamed Alrefaee ,&nbsp;Mukhlisa Soliyeva ,&nbsp;Fida Rehman ,&nbsp;Naseem Akhter ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Moamen S. Refat ,&nbsp;Abid Zaman","doi":"10.1016/j.jpcs.2025.112801","DOIUrl":"10.1016/j.jpcs.2025.112801","url":null,"abstract":"<div><div>Encouraged by the versatile applications of 2D materials in advanced technologies, we conducted a comprehensive investigation into the temperature-dependent thermoelectric, mechanical, and optoelectronic properties of BGaN₂ bilayer. To ensure the thermodynamic stability, we calculated the binding energies of the system while dynamic stability was verified through phonon dispersion curve. The electronic study indicate that band gap reduced compared to the pristine system and is found to be 0.04 eV. Further mechanical stability is ensured by calculating the elastic constants. The mechanical properties indicate that system has an anisotropic nature. Optical property evaluation reveals that systems has good optical absorption in the visible regions, making them promising for optoelectronic applications. Furthermore, the X-direction exhibits a broader range of absorption compared to the Y-direction, indicating stronger and more extensive electronic transitions in this orientation. Additionally, we calculated the thermoelectric properties and found that Seebeck coefficient have directional dependency. The lattice thermal conductivity along the Y-direction is higher than that of along X-direction. In addition, the ZT is greater in the Y-direction and found to be 1.44 while along X-direction for p-type carrier it becomes 1.2 at same temperature. Our findings provide valuable insights into the fundamental properties of BGaN₂ bilayer, highlighting its potential for next-generation thermoelectric and optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112801"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874498","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 studies of the effect of magnetic ordering and Hubbard U on the properties of UN","authors":"Barbara Szpunar","doi":"10.1016/j.jpcs.2025.112798","DOIUrl":"10.1016/j.jpcs.2025.112798","url":null,"abstract":"<div><div>We have investigated the effect of magnetic ordering and Hubbard U (HU) on electronic transport and elastic properties of UN using first-principles methods. The generalized gradient approximation (GGA) of the Perdew, Burke, and Hubbard U, implemented in VASP code, and the new BoltzTrap2 code were used. Although we found that the free energy is lower for ferromagnetic ordering than non-magnetic or antiferromagnetic state only antiferromagnetic ordering with GGA + HU = 3.5 eV predicted electronic transport of UN in agreement with the experiment.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112798"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874497","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":"Corrigendum to “Electronic structure modulation and enhanced optical-thermoelectric performance through relativistic band engineering in Eu-doped La2O3 (1.25 %, 2.25 %): Advancing PC-LED technology via GGA+U+SOC analysis” [J. Phys. Chem. Solid. 201 (2025) 112621]","authors":"Salman Ahmad,&nbsp;Amin Ur Rahman,&nbsp;Sikander Azam","doi":"10.1016/j.jpcs.2025.112739","DOIUrl":"10.1016/j.jpcs.2025.112739","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112739"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144069999","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":"Thermally activated flux flow of vortex liquid and suppression of vortex glass in Ca10(Pt4As8)(Fe2As2)5","authors":"Beopgil Cho ,&nbsp;Jaemun Park ,&nbsp;W.J. Choi ,&nbsp;Keeseong Park,&nbsp;Yong Seung Kwon","doi":"10.1016/j.jpcs.2025.112803","DOIUrl":"10.1016/j.jpcs.2025.112803","url":null,"abstract":"<div><div>To investigate the presence and role of magnetic fluctuations below the superconducting transition temperature in Ca₁₀(Pt₄As₈)(Fe₂As₂)₅ superconductors, which exhibit static non-magnetic behavior and linear temperature-dependent electrical resistivity in the normal state, we conducted detailed measurements of electrical resistivity under magnetic fields applied along the <em>c</em>-axis (<em>H</em>//<em>c</em>) and the <em>ab</em>-plane (<em>H</em>//<em>ab</em>) to analyze the vortex creep behavior. For <em>H</em>//<em>c</em>, vortex liquid and low-temperature vortex glass phases were observed, similar to those in typical iron pnictide superconductors. In contrast, for <em>H</em>//<em>ab</em>, no vortex glass phase was observed at low temperatures, but instead, a vortex liquid phase extended over a wide temperature range was observed. This behavior has never been reported in iron pnictide systems. This suppression of the vortex glass phase is attributed to the presence of antiferromagnetic fluctuations within the superconducting dome.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112803"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869291","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":"Incorporation of Co ions on the physical properties of NiO nanoparticles and fabrication of superior photo-response p-Co-doped NiO/n-Si heterostructure-based diodes","authors":"R. Marnadu ,&nbsp;K.S. Mohan ,&nbsp;Farha Farahim ,&nbsp;Mohd Shkir ,&nbsp;Vasudeva Reddy Minnam Reddy ,&nbsp;S. Arunkumar ,&nbsp;R. Packiaraj","doi":"10.1016/j.jpcs.2025.112793","DOIUrl":"10.1016/j.jpcs.2025.112793","url":null,"abstract":"<div><div>In this work, we have effectively synthesized pure NiO and Co-doped NiO nanoparticles (NPs) for different doping levels like 3, 6, and 9 wt% of Co by a simple co-precipitation method. The synthesized NPs were characterized systematically by advanced instruments. The XRD profile confirms the cubic crystal structure of the prepared Co-doped NiO NPs. The calculated average crystallite size was found to increase with doping concentration from 20 to 29 nm. The FESEM micrograph revealed the spherical NPs in pure and sponge-like surface morphology in doped NiO samples. TEM/HRTEM and SAED analysis was also performed for 9 wt% Co-doped NiO samples and confirms the formation of spherical cubic phase NPs. The presence of elements such as Co, Ni, and O was confirmed by the EDX spectrum. The X-ray photoelectron spectroscopic measurements also confirm Co²⁺ ionic state in NiO NPs. By incorporating Co ions into the NiO system, the optical bandgap energy of the NiO NPs is reduced from 3.48 to 3.33 eV. The functional group and vibration modes of the prepared samples were examined using the FTIR spectrum. A strong emission band at 485 nm was obtained in the PL emission spectrum. All prepared samples were used to fabricate a p-Co-doped NiO/n-Si junction diode. The calculated ideality factor was found to be n = 5.22 for pure NiO NPs under dark conditions and n = 1.91 for the 9 wt% of Co-doped NiO NPs under illumination. The highest doping of 9 wt% of p-Co doped NiO/n-Si junction-diode showed maximum photosensitivity of 434.96. Furthermore, the calculated quantum efficiency of the diode with a Co doping level is found to increase from 167 to 2433.4 %. The fabricated p-Co-doped NiO/n-Si diodes are highly appropriate for photo-detection applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112793"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877479","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":"ZnFe2O4 controlled synthesis: key to improving properties of functional ceramic materials for energy storage applications","authors":"O.O. Shichalin ,&nbsp;N.P. Ivanov ,&nbsp;A.I. Seroshtan ,&nbsp;K.V. Nadaraia ,&nbsp;T.L. Simonenko ,&nbsp;K.A. Rogachev ,&nbsp;P.A. Marmaza ,&nbsp;A.R. Zaikova ,&nbsp;M.A. Sin'kova ,&nbsp;G.V. Ikhtonov ,&nbsp;A.V. Pogodaev ,&nbsp;E.S. Kolodeznikov ,&nbsp;V. Yu Mayorov ,&nbsp;E.V. Shchitovskaya ,&nbsp;A.V. Ognev ,&nbsp;A.S. Samardak ,&nbsp;Shi Yun ,&nbsp;I. Yu Buravlev ,&nbsp;E.K. Papynov","doi":"10.1016/j.jpcs.2025.112804","DOIUrl":"10.1016/j.jpcs.2025.112804","url":null,"abstract":"<div><div>This study investigates ZnFe₂O₄-based ceramic materials synthesized via three controlled chemical methods (sol-gel, mechanochemical, and coprecipitation) and consolidated by spark plasma sintering (SPS) at 1000–1100 °C for energy storage applications. Comprehensive characterization revealed that coprecipitation-derived materials exhibit the smallest crystallite size (56 nm) and highest specific surface area (54 m²/g) with uniform mesoporous structure. Sol-gel synthesis method proved to be optimal for obtaining ceramics, as samples consolidated at 1100 °C exhibited the best electrochemical performance with capacitance reaching 0.02–0.03 F/g due to their favorable phase composition and surface defect structure. The materials also exhibited additional magnetic functionality (remanent magnetization up to 3.94 emu/g), suggesting potential for integrated energy storage devices. These findings contribute to the development of environmentally friendly ceramic materials for next-generation energy storage applications, offering a lead-free alternative to conventional capacitor materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112804"},"PeriodicalIF":4.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887675","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":"In situ Ni-doped CoMoO4 nanomaterials on acid-pretreated nickel foam with high capacitive properties","authors":"Mingwei Li,&nbsp;Hongxun Zhang,&nbsp;Yuhan zou","doi":"10.1016/j.jpcs.2025.112794","DOIUrl":"10.1016/j.jpcs.2025.112794","url":null,"abstract":"<div><div>Different from conventional methods that synthesize Ni-doped nanomaterials by introducing external Ni sources, this study developed an in-situ doping strategy using Hydrochloric acid, nitric acid, sulfuric acid, and oxalic acid treatments generated corresponding nickel salts (NiCl₂, Ni(NO₃)₂, NiSO₄, and NiC₂O₄) on nickel foams as Ni sources, enabling one-step hydrothermal synthesis of Ni-doped CoMoO₄ nanoelectrodes. The in situ Ni-doped CoMoO₄ nanomaterials synthesized on the four acidified pretreated nickel foams exhibited specific capacitances of 4680, 4500, 2700, and 2250 mF cm⁻² at 5 mA cm⁻², respectively, significantly exceeding the 1690 mF cm⁻² achieved by undoped CoMoO₄ on conventional clean foams. An asymmetric supercapacitor (ASC) assembled with activated carbon and Ni-doped CoMoO₄ electrode material synthesized on hydrochloric acid pretreated nickel foam demonstrated a specific capacitance of 690 mF cm⁻² at 5 mA cm⁻², along with a high energy density of 160.4 Wh·kg⁻¹ at 2600 W kg⁻¹ power density. Remarkably, the ASC retained 95 % capacitance after 10,000 cycles. These results highlight the potential of in-situ Ni-doped CoMoO₄ as a high-performance electrode material for advanced supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112794"},"PeriodicalIF":4.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869284","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":"Numerical modeling and performance analysis of rubidium-based double perovskite solar cells: A comprehensive study","authors":"Ubaid Ur Rehman ,&nbsp;Kashaf Ul Sahar ,&nbsp;Qian Wang ,&nbsp;Md Ferdous Rahman ,&nbsp;Ejaz Hussain ,&nbsp;Chun-Ming Wang","doi":"10.1016/j.jpcs.2025.112797","DOIUrl":"10.1016/j.jpcs.2025.112797","url":null,"abstract":"<div><div>This study investigates the performance optimization of rubidium based lead-free perovskite solar cells (PSCs). <span><math><mi>S</mi><mi>o</mi><mi>l</mi><mi>a</mi><mi>r</mi><mspace></mspace><mi>C</mi><mi>e</mi><mi>l</mi><mi>l</mi><mspace></mspace><mi>C</mi><mi>a</mi><mi>p</mi><mi>a</mi><mi>c</mi><mi>i</mi><mi>t</mi><mi>a</mi><mi>n</mi><mi>c</mi><mi>e</mi><mspace></mspace><mi>S</mi><mi>i</mi><mi>m</mi><mi>u</mi><mi>l</mi><mi>a</mi><mi>t</mi><mi>o</mi><mi>r</mi><mspace></mspace><mfenced><mrow><mi>S</mi><mi>C</mi><mi>A</mi><mi>P</mi><mi>S</mi></mrow></mfenced><mo>−</mo><mn>1</mn><mi>D</mi></math></span> modeling was employed to optimize the performance of a Rb₂LiGaI₆ based double PSC with tungsten disulfide (WS₂) as the electron transport layer (ETL) and Cu₂O, CuI, CuSCN, CuO, MoO₃, Spiro-OMeTAD and PEDOT:PSS as hole transport layers (HTLs). The optimized solar cell architecture is configured as FTO/WS₂/Rb₂LiGaI₆/CuI/Au. The key parameters i.e. absorber layer (Rb₂LiGaI₆) thickness, acceptor doping density (N_a), interface defect densities (IDL) at WS₂/Rb₂LiGaI₆ and Rb₂LiGaI₆/CuI junctions, as well as the series resistance (R_s), shunt resistance (R_sh) and operating temperature, were thoroughly optimized. The optimization spectra of current-voltage (I–V) and quantum efficiency (QE) revealed substantial improvements in open circuit voltage (V_oc), short circuit current density (J_sc), fill factor (FF), and power conversion efficiency (PCE). The remarkable improvement in PCE of the optimized device from 24.59 % to 28.71 % is attributed to incorporating the unique double perovskite structure of Rb₂LiGaI₆, which provides high lattice stability and tunable electronic properties. This work highlights the potential of Rb₂LiGaI₆ perovskite for advancing environmentally sustainable solar energy applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112797"},"PeriodicalIF":4.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874431","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":"Study of the structure and ferroelectric properties of 1 % barium doped KNN-based ceramics using combined analytical methods","authors":"Tatiana S. Ilina ,&nbsp;Elena A. Skryleva ,&nbsp;Dmitry A. Kiselev ,&nbsp;Ekaterina V. Barabanova ,&nbsp;Andrei A. Makulin ,&nbsp;Marina I. Voronova ,&nbsp;Maxim V. Chichkov ,&nbsp;Alexey Yu. Ermakov ,&nbsp;Boris R. Senatulin ,&nbsp;Yury N. Parkhomenko ,&nbsp;Evgeniya L. Buryanskaya ,&nbsp;Anatoly V. Pavlenko","doi":"10.1016/j.jpcs.2025.112802","DOIUrl":"10.1016/j.jpcs.2025.112802","url":null,"abstract":"<div><div>The problem of assessing the quality of non-toxic, environmentally safe pure KNN-based ceramics is of vital importance for potential applications in various fields including actuators, piezoelectric gages, and ferroelectric memory (FeRAM). In this work, we carried out a combined study of the chemical composition (XPS), structure (XRD), and ferroelectric properties (PFM) aiming at understanding the effect of doping with 1 mol.% Ba and solid-state synthesis conditions on the quality of KNN-based ceramics. The microstructural images and element maps have been obtained using SEM and EDX. The dielectric permittivity of the material has been studied as a function of temperature. The composition of the secondary P4/mbm K₆Nb₁₀_.₈O₃₀ phase has been identified. We show that Ba doping during two-stage solid-state synthesis reduces the secondary phase content from 15 % to 8 % and improves the ferroelectric properties of the material. However, it was found that the synthesis method has a predominant effect on the secondary phase content. The use of two-stage synthesis instead of one-stage synthesis reduces the secondary phase content from 30 % to 8 %.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112802"},"PeriodicalIF":4.3,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874433","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}