Solid State Communications最新文献

{"title":"Understanding the creep mechanisms of nanocrystalline Nd2Fe14B during hot deformation process through molecular dynamics simulation","authors":"Yuhang Qie ,&nbsp;Hongxian Xie ,&nbsp;Xu Sun","doi":"10.1016/j.ssc.2026.116333","DOIUrl":"10.1016/j.ssc.2026.116333","url":null,"abstract":"<div><div>Hot-deformed nanocrystalline Nd₂Fe₁₄B magnets are promising candidates for achieving high performance, yet their plastic deformation mechanism during hot deformation remains incompletely understood. In this study, molecular dynamics simulations were employed to systematically investigate the stress exponent, creep activation energy, and atomic configurations under various temperatures and stresses. The results revealed that the hot deformation process was conducted by grain boundary diffusion or grain boundary sliding, which one dominates the deformation process depends not only on stress but also on temperature. At low stress or low temperature conditions, the dominant creep mechanism is grain boundary diffusion, which will transition progressively to grain boundary sliding as the applied stress and temperature synergistically increase. Finally, the creep mechanisms were summarized in a stress-temperature deformation mechanism map. The present study provides insights into the hot deformation behavior of nanocrystalline Nd₂Fe₁₄B magnets, and can give significant guidance for optimizing its hot-working processes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116333"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of device parameters of Cs3Sb2I9-Based lead-free perovskite solar cells using SCAPS-1D","authors":"Yasir Ahmed Shuvo ,&nbsp;Mohammad Rakib Hossain ,&nbsp;Riduan Ferdous ,&nbsp;Abdur Rahim ,&nbsp;Md Rakibul Hasan ,&nbsp;M. Shahinuzzaman ,&nbsp;Mosharof Hossain ,&nbsp;Mohammad Shah Jamal","doi":"10.1016/j.ssc.2026.116337","DOIUrl":"10.1016/j.ssc.2026.116337","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have gained significant attention due to their exceptional photovoltaic performance and cost-effective fabrication. However, the stability and toxicity of lead-based perovskites remain critical challenges for commercial viability. This study explores the potential of cesium antimony iodide (Cs₃Sb₂I₉) as a promising alternative for PSCs. Using SCAPS-1D simulation, we investigate the influence of key device parameters such as absorber layer thickness, bandgap variation, defect density, and charge transport layers on photovoltaic performance. The optimized Cs₃Sb₂I₉ based solar cell exhibits a high-power conversion efficiency (PCE) of 14.85 %, with an open-circuit voltage (V_OC) of 1.44 V, short-circuit current density (J_SC) of 13.23 mA/cm², and fill factor (FF) of 77.94 %. The study further evaluates the impact of temperature and parasitic resistances, highlighting the importance of minimizing series resistance and optimizing absorber properties for enhanced stability and efficiency. These findings provide valuable insights into the development of stable, high-performance lead-free perovskite solar cells, paving the way for sustainable photovoltaic technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116337"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The density of states, calculated by a new method, provides evidence of La-Ce superconductors with near normal densities of states","authors":"Alan S. Edelstein","doi":"10.1016/j.ssc.2026.116317","DOIUrl":"10.1016/j.ssc.2026.116317","url":null,"abstract":"<div><div>It was found that taking the tunneling conductance to a power greater than one provides a function that is a good approximation for the density of states of Kondo, gapless La_1-xCe_x superconducting alloys. Using this density of states, compelling evidence was found that superconducting La_1-xCe_x alloys with x greater than about 0.013 will have near normal densities of states at 1.18 K. The ratio T_c/T_co is still large, i.e., about 0.5 at this temperature, where T_c and T_co are the superconducting transition temperatures for the doped and undoped samples. For x &gt; 0.002 the system is gapless at T = 1.18 K in agreement with earlier specific heat measurements.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116317"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanical stability and high-pressure/high-temperature behavior of Sc2AC (A = Ga, Ge) MAX Phases: A first-principles study","authors":"Ismail Ouadha ,&nbsp;Ahmed Azzouz-Rached ,&nbsp;Noureddine Bouteldja ,&nbsp;Nadir Ouadha","doi":"10.1016/j.ssc.2026.116339","DOIUrl":"10.1016/j.ssc.2026.116339","url":null,"abstract":"<div><div>MAX phases (M_n+1AX_n, where M is an early transition metal, A is an A-group element, and X = C or N) combine metallic and ceramic characteristics, making them promising materials for advanced structural and functional applications. In this work, the structural, elastic, mechanical, thermal, and thermodynamic properties of the Sc₂AC (A = Ga, Ge) MAX carbides are systematically investigated using first-principles calculations under hydrostatic pressures up to 20 GPa, with Sc₂GeC predicted here for the first time. The optimized lattice parameters and elastic constants (<em>C</em>_ij) satisfy the mechanical stability criteria, while the pressure response shows monotonic lattice contraction and nearly isotropic compressibility, indicating structural robustness under compression. Elastic behavior is further assessed through bulk and shear moduli, Cauchy pressure, Poisson's ratio, and the Pugh ratio. Thermal properties are evaluated within the quasi-harmonic Debye model, including the Debye temperature, Grüneisen parameter, thermal expansion coefficient, and lattice thermal transport quantities (K_L and κ_min). In addition, thermodynamic functions are analyzed over wide pressure (0–20 GPa) and temperature (100–1000 K) ranges. These results indicate that Sc₂GaC and Sc₂GeC maintain mechanical stability and thermal robustness under elevated pressure and temperature conditions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116339"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diamagnetic susceptibility of pyramidal core/shell/shell quantum dots under Konwent-like confinement and electric field","authors":"O. Ben Hammou ,&nbsp;M. Jaafar ,&nbsp;J. El-Hamouchi ,&nbsp;A. Fakkahi ,&nbsp;A. Ed-Dahmouny ,&nbsp;H. Azmi ,&nbsp;R. Arraoui ,&nbsp;K. El-Bakkari ,&nbsp;S. El Otmani ,&nbsp;R. Touti ,&nbsp;H. El Ghazi ,&nbsp;A. Sali","doi":"10.1016/j.ssc.2026.116336","DOIUrl":"10.1016/j.ssc.2026.116336","url":null,"abstract":"<div><div>This study examines the diamagnetic susceptibility of an on-center hydrogenic donor impurity in pyramidal core/shell/shell quantum dots (CSSQDs) under a Konwent-like confining potential and an external electric field. The analysis focuses on the dependence of susceptibility on the system's geometrical dimensions, confinement potential parameters, and the applied electric field strength. Within the effective mass approximation, the Schrödinger equation is numerically solved using the finite element method (FEM), ensuring high accuracy and computational flexibility. The results reveal that the diamagnetic susceptibility is highly sensitive to the confinement potential, the applied electric field, and the structural dimensions of the quantum dot (QD). In particular, it decreases with increasing electric field strength, with the effect being most pronounced under weak confinement and in larger systems.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116336"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green vs. chemical cerium oxide nanoparticles (CeO2-NPs): Integrated assessment of synthesis pathways, structural properties, ferroelectric behavior, and biomedical applications","authors":"Ramprit Baitha ,&nbsp;Anil Kumar Das ,&nbsp;Sujit Kumar ,&nbsp;Monalisa ,&nbsp;Aniket Manash","doi":"10.1016/j.ssc.2025.116309","DOIUrl":"10.1016/j.ssc.2025.116309","url":null,"abstract":"<div><div>The comparative physicochemical, optoelectronic, ferroelectric, and biological characteristics of cerium oxide nanoparticles produced by chemical and green methods are the main focus of this study. While chemical synthesis (C-CeO₂-NPs) used ammonium hydroxide (NH₄OH) via a simple precipitation process, green synthesis (G-CeO₂-NPs) used an aqueous leaf extract of <em>Ocimum sanctum</em> (tulsi) as a natural reducing and capping agent. Using a variety of sophisticated characterization techniques, the resultant nanoparticles' physicochemical properties, optoelectronic behavior, stability, and ferroelectric performance were methodically examined. To evaluate the effectiveness of both fabrication methods, a comparative analysis of the synthesis yield was also carried out. Thermal analysis show that organically capped nanoparticles undergo more efficient dehydration and stabilization processes at reduced temperatures. XRD measurement show that increase in crystallite size due to flavonoid and other molecules in green synthesised CeO₂. FTIR confirms the Ce-O bond stretching, hence confirming the formation. Optical studies show the effect of green synthesis of the band gap and its applications in photocatalytic industries. DLS measurement and with their favorable zeta potential values and improved colloidal stability, green-synthesised CeO₂ nanoparticles show great promise for use in biological applications. Green-synthesised cerium oxide shows somewhat improved ferroelectric behavior. Antioxidant experiments showed that green-synthesised CeO₂-NPs have better antioxidant capability than their chemically synthesised counterparts. Both chemically and green-synthesised CeO₂-NPs demonstrated strong functional performance overall, but the green-synthesised nanoparticles outperformed the chemically synthesised ones, providing better-tuned properties for biomedical, electronic, and photocatalytic applications, as well as higher biological activity, lower toxicity, and eco-friendly behaviour.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116309"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical screening of VS2 monolayer as a promising anode material for metal-ion batteries","authors":"Zhifeng Xin ,&nbsp;Tao Wang ,&nbsp;Jianyun Lan","doi":"10.1016/j.ssc.2026.116322","DOIUrl":"10.1016/j.ssc.2026.116322","url":null,"abstract":"<div><div>The energy density and rate capabilities of metal-ion batteries are fundamentally influenced by the properties of their electrode materials. Consequently, the development of innovative electrode materials is essential for enhancing the overall performance of these batteries. In the present study, first-principles calculations were utilized to conduct a comprehensive investigation into the electrochemical characteristics of monolayer metal VS₂ as a prospective anode material for metal-ion batteries. The findings demonstrate that the VS₂ monolayer possesses energetic stability. Furthermore, the VS₂ monolayer retains its metallic properties both before and after the adsorption of metal ions. The calculated diffusion energy barriers for Mg, Ca, and Zn ions are 0.061 eV, 0.055 eV, and 0.057 eV, respectively. Importantly, the VS₂ monolayer exhibits a high theoretical storage capacity of 2769.18 mAh/g alongside a moderate operating voltage, underscoring its suitability for application in metal-ion batteries.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116322"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Glassy formation ability, magnetic transition and low-temperature magnetocaloric performances of amorphous Ho30Gd30Ni20Cu20 ribbon","authors":"Yangzhou Du,&nbsp;Xinpeng Na,&nbsp;Xin Wang,&nbsp;Yong Li,&nbsp;Lingwei Li","doi":"10.1016/j.ssc.2026.116323","DOIUrl":"10.1016/j.ssc.2026.116323","url":null,"abstract":"<div><div>We herein experimentally investigated the glassy formation ability (GFA), magnetic transition, and low-temperature magnetocaloric (MC) performances of the melt-spun amorphous Ho₃₀Gd₃₀Ni₂₀Cu₂₀ ribbon. We found that the Ho₃₀Gd₃₀Ni₂₀Cu₂₀ ribbon exhibits excellent GFA and undergoes a typical second-order magnetic transition around 67 K from paramagnetic to ferromagnetic state. Additionally, considerable reversible MC effect in amorphous Ho₃₀Gd₃₀Ni₂₀Cu₂₀ ribbon over a wide temperature range have been realized. The MC parameters of maximum magnetic entropy changes, refrigerant capacity, and temperature-averaged entropy changes (20 K-lift) under magnetic field variations of 0–3/0–7 T are identified as 5.14/10.35 J/kgK, 310.46/736.95 J/kgK, and 5.00/10.10 J/kg, respectively. These values are comparable to those of recently acquired amorphous <em>RE</em>-incorporated MC materials with notable low-temperature performances, making the amorphous Ho₃₀Gd₃₀Ni₂₀Cu₂₀ ribbon of interest for cooling applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116323"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High energy density and efficiency of Cobalt doped Cu3V2O8/Cu2V2O7/Cu0.4V2O5 nanoparticles for supercapacitor applications","authors":"G. Gowrisankar ,&nbsp;R. Mariappan ,&nbsp;T. Kalaivani ,&nbsp;R. Bakkiyaraj ,&nbsp;Suresh Perumal","doi":"10.1016/j.ssc.2025.116293","DOIUrl":"10.1016/j.ssc.2025.116293","url":null,"abstract":"<div><div>This study addresses the growing demand for high-performance energy storage devices driven by the rapid advancement of portable electronics and electric mobility. Cobalt-doped multiphase copper vanadate (Cu₃V₂O₈/Cu₂V₂O₇/Cu₀.₄V₂O₅) nanostructures were synthesized using an ultrasound-assisted co-precipitation method to develop advanced pseudocapacitor electrodes. Cobalt doping different weight percentages 1, 3, 5 and 7 % was systematically optimized to improve redox activity, structural integrity, and electrochemical properties. Detailed structural analyses (XRD, XPS, FTIR, and FESEM) confirmed that Co²⁺ substitution leads to lattice distortion and phase modulation, promoting better ion diffusion and generating more electro active sites. Electrochemical measurements in a three-electrode setup revealed that the 5 wt% Co-doped sample achieved the highest specific capacitance of 450 F/g at 0.5 A/g, with excellent cycle stability retaining 95.6 % of its initial capacity after 3000 cycles surpassing undoped and other doped samples. Electrochemical impedance spectroscopy further validated the reduced charge transfer resistance in the optimally doped electrode. Overall, this work demonstrates the synergistic impact of cobalt doping in multiphase copper vanadates and presents a promising, scalable pathway for engineering next-generation supercapacitor materials with high energy storage efficiency and long-term stability.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116293"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of XC- functionals and spin–orbit coupling in the LaPdBi Heusler alloy for energy harvesting applications","authors":"Beenaben S S ,&nbsp;Radha Sankararajan ,&nbsp;Srinivasan Manickam ,&nbsp;K KlintonBrito","doi":"10.1016/j.ssc.2025.116298","DOIUrl":"10.1016/j.ssc.2025.116298","url":null,"abstract":"<div><div>In this work, we present a comprehensive ab initio investigation of the half-Heusler alloy (h-HA) LaPdBi using density functional theory (DFT) with multiple exchange–correlation functionals, including PBE-GGA, LDA, TB-mBJ, HSE06, and spin–orbit coupling (SOC). Structural stability analysis confirms that the Y5 phase is the most stable configuration with a lattice constant of 6.9597 Å and negative formation energy, indicating thermodynamic stability. The calculated elastic constants satisfy the Born–Huang criteria, confirming mechanical stability and ductility. Electronic band structure results reveal a narrow direct band gap ranging from 0.15 eV (LDA) to 0.31 eV (HSE06), which reduces drastically to 0.06 eV under SOC. Effective mass calculations suggest higher electron mobility compared to holes, highlighting n-type doping as more favorable. Thermoelectric transport properties were analyzed in the temperature range 100–1200 K. Both p-type and n-type LaPdBi exhibit promising Seebeck coefficients, with maximum ZT values approaching ∼1 at mid and high temperatures. The results suggest that LaPdBi is a mechanically robust, thermally stable, and electronically tunable half-Heusler alloy with strong potential for mid-high temperature thermoelectric energy conversion.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116298"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}