Pub Date : 2026-03-01Epub Date: 2026-01-14DOI: 10.1016/j.ssc.2026.116317
Alan S. Edelstein
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 La1-xCex superconducting alloys. Using this density of states, compelling evidence was found that superconducting La1-xCex alloys with x greater than about 0.013 will have near normal densities of states at 1.18 K. The ratio Tc/Tco is still large, i.e., about 0.5 at this temperature, where Tc and Tco are the superconducting transition temperatures for the doped and undoped samples. For x > 0.002 the system is gapless at T = 1.18 K in agreement with earlier specific heat measurements.
{"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<sub>1-x</sub>Ce<sub>x</sub> superconducting alloys. Using this density of states, compelling evidence was found that superconducting La<sub>1-x</sub>Ce<sub>x</sub> alloys with x greater than about 0.013 will have near normal densities of states at 1.18 K. The ratio T<sub>c</sub>/T<sub>co</sub> is still large, i.e., about 0.5 at this temperature, where T<sub>c</sub> and T<sub>co</sub> are the superconducting transition temperatures for the doped and undoped samples. For x > 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}
Pub Date : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.ssc.2026.116339
Ismail Ouadha , Ahmed Azzouz-Rached , Noureddine Bouteldja , Nadir Ouadha
MAX phases (Mn+1AXn, 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 (Cij) 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 (KL and κmin). 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.
{"title":"Mechanical stability and high-pressure/high-temperature behavior of Sc2AC (A = Ga, Ge) MAX Phases: A first-principles study","authors":"Ismail Ouadha , Ahmed Azzouz-Rached , Noureddine Bouteldja , Nadir Ouadha","doi":"10.1016/j.ssc.2026.116339","DOIUrl":"10.1016/j.ssc.2026.116339","url":null,"abstract":"<div><div>MAX phases (M<sub>n+1</sub>AX<sub>n</sub>, 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 Sc<sub>2</sub>AC (A = Ga, Ge) MAX carbides are systematically investigated using first-principles calculations under hydrostatic pressures up to 20 GPa, with Sc<sub>2</sub>GeC predicted here for the first time. The optimized lattice parameters and elastic constants (<em>C</em><sub>ij</sub>) 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<sub>L</sub> and κ<sub>min</sub>). In addition, thermodynamic functions are analyzed over wide pressure (0–20 GPa) and temperature (100–1000 K) ranges. These results indicate that Sc<sub>2</sub>GaC and Sc<sub>2</sub>GeC 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}
Pub Date : 2026-03-01Epub Date: 2026-01-30DOI: 10.1016/j.ssc.2026.116336
O. Ben Hammou , M. Jaafar , J. El-Hamouchi , A. Fakkahi , A. Ed-Dahmouny , H. Azmi , R. Arraoui , K. El-Bakkari , S. El Otmani , R. Touti , H. El Ghazi , A. Sali
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.
{"title":"Diamagnetic susceptibility of pyramidal core/shell/shell quantum dots under Konwent-like confinement and electric field","authors":"O. Ben Hammou , M. Jaafar , J. El-Hamouchi , A. Fakkahi , A. Ed-Dahmouny , H. Azmi , R. Arraoui , K. El-Bakkari , S. El Otmani , R. Touti , H. El Ghazi , 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}
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 Ocimum sanctum (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.
{"title":"Green vs. chemical cerium oxide nanoparticles (CeO2-NPs): Integrated assessment of synthesis pathways, structural properties, ferroelectric behavior, and biomedical applications","authors":"Ramprit Baitha , Anil Kumar Das , Sujit Kumar , Monalisa , 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-CeO<sub>2</sub>-NPs) used ammonium hydroxide (NH<sub>4</sub>OH) via a simple precipitation process, green synthesis (G-CeO<sub>2</sub>-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 CeO<sub>2</sub>. 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 CeO<sub>2</sub> nanoparticles show great promise for use in biological applications. Green-synthesised cerium oxide shows somewhat improved ferroelectric behavior. Antioxidant experiments showed that green-synthesised CeO<sub>2</sub>-NPs have better antioxidant capability than their chemically synthesised counterparts. Both chemically and green-synthesised CeO<sub>2</sub>-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}
Pub Date : 2026-02-01Epub Date: 2026-01-09DOI: 10.1016/j.ssc.2026.116322
Zhifeng Xin , Tao Wang , Jianyun Lan
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.
{"title":"Theoretical screening of VS2 monolayer as a promising anode material for metal-ion batteries","authors":"Zhifeng Xin , Tao Wang , 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 VS<sub>2</sub> as a prospective anode material for metal-ion batteries. The findings demonstrate that the VS<sub>2</sub> monolayer possesses energetic stability. Furthermore, the VS<sub>2</sub> 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 VS<sub>2</sub> 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}
Pub Date : 2026-02-01Epub Date: 2026-01-09DOI: 10.1016/j.ssc.2026.116323
Yangzhou Du, Xinpeng Na, Xin Wang, Yong Li, Lingwei Li
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 RE-incorporated MC materials with notable low-temperature performances, making the amorphous Ho30Gd30Ni20Cu20 ribbon of interest for cooling applications.
{"title":"Glassy formation ability, magnetic transition and low-temperature magnetocaloric performances of amorphous Ho30Gd30Ni20Cu20 ribbon","authors":"Yangzhou Du, Xinpeng Na, Xin Wang, Yong Li, 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 Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> ribbon. We found that the Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> 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 Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> 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 Ho<sub>30</sub>Gd<sub>30</sub>Ni<sub>20</sub>Cu<sub>20</sub> 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}
Pub Date : 2026-02-01Epub Date: 2025-12-22DOI: 10.1016/j.ssc.2025.116293
G. Gowrisankar , R. Mariappan , T. Kalaivani , R. Bakkiyaraj , Suresh Perumal
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.
这项研究解决了便携式电子设备和电动汽车的快速发展对高性能储能设备日益增长的需求。采用超声辅助共沉淀法合成了钴掺杂多相钒酸铜（Cu3V2O8/Cu2V2O7/Cu0.4V2O5）纳米结构，制备了先进的伪电容器电极。系统优化了钴掺杂1、3、5、7%的不同重量百分比，以提高氧化还原活性、结构完整性和电化学性能。详细的结构分析（XRD， XPS， FTIR和FESEM）证实，Co2+取代导致晶格畸变和相位调制，促进更好的离子扩散，产生更多的电活性位点。在三电极装置中进行的电化学测量表明，5 wt%共掺杂样品在0.5 a /g下获得了最高的450 F/g比电容，并且在3000次循环后保持了95.6%的初始容量，超过了未掺杂和其他掺杂样品。电化学阻抗谱进一步验证了最佳掺杂电极中电荷转移电阻的降低。总的来说，这项工作证明了钴掺杂在多相钒酸铜中的协同影响，并为设计具有高能量存储效率和长期稳定性的下一代超级电容器材料提供了一条有前途的、可扩展的途径。
{"title":"High energy density and efficiency of Cobalt doped Cu3V2O8/Cu2V2O7/Cu0.4V2O5 nanoparticles for supercapacitor applications","authors":"G. Gowrisankar , R. Mariappan , T. Kalaivani , R. Bakkiyaraj , 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 (Cu<sub>3</sub>V<sub>2</sub>O<sub>8</sub>/Cu<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/Cu<sub>0</sub>.<sub>4</sub>V<sub>2</sub>O<sub>5</sub>) 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 Co<sup>2+</sup> 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}
Pub Date : 2026-02-01Epub Date: 2025-12-24DOI: 10.1016/j.ssc.2025.116298
Beenaben S S , Radha Sankararajan , Srinivasan Manickam , K KlintonBrito
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.
在这项工作中，我们利用密度泛函理论（DFT）对半heusler合金（h-HA） LaPdBi进行了全面的从头算研究，该泛函包括PBE-GGA， LDA, TB-mBJ， HSE06和自旋轨道耦合（SOC）。结构稳定性分析证实，Y5相是最稳定的构型，晶格常数为6.9597 Å，地层能为负，具有热力学稳定性。计算得到的弹性常数满足Born-Huang准则，证实了结构的力学稳定性和延性。电子能带结构结果显示，直接带隙窄，从0.15 eV （LDA）到0.31 eV (HSE06)，在SOC下急剧减小到0.06 eV。有效质量计算表明，与空穴相比，电子迁移率更高，强调n型掺杂更有利。在100 ~ 1200 K的温度范围内分析了热电输运特性。p型和n型LaPdBi都表现出很好的塞贝克系数，在中高温下ZT最大值接近1。结果表明，LaPdBi是一种机械坚固、热稳定、电子可调谐的半heusler合金，具有很强的中高温热电能量转换潜力。
{"title":"First-principles investigation of XC- functionals and spin–orbit coupling in the LaPdBi Heusler alloy for energy harvesting applications","authors":"Beenaben S S , Radha Sankararajan , Srinivasan Manickam , 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}
We delineate a simple methodology for the synthesis of N/S-doped reduced graphene oxide-polydiphenylamine (NSRGO/PDPA) supported palladium-lead (PdPb) alloy nanoparticles (NPs) electrocatalysts with different loadings of Pd and Pb via a facile chemical reduction of mixed metal salt precursors using sodium borohydride and starch as the reducing and capping agents, respectively to hamper aggregation of PdPb alloy NPs. The inherent meritorious properties of NSRGO and PDPA were employed for the preparation of a robust support matrix to anchor as well as to improve the efficacy of the PdPb alloy NPs. The electrocatalytic performance of the electrocatalysts (Pd/PdPb-NSRGO/PDPA) has been examined towards methanol oxidation in aqueous NaOH solution. Field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, elemental mapping, X-ray photoelectron spectroscopy and X-ray diffraction analysis were used to study the characteristics of the electrocatalysts. The performance of electrocatalysts toward the electro-oxidation methanol in 1 M NaOH were investigated by various electroanalytical techniques. Among the Pd/PdPb electrocatalysts, PdPb(1:1) displayed better electrocatalytic activity and stability/durability towards poisoning. The results revealed that the morphology of PdPb alloy NPs, synergism of N/S-doped RGO, intrinsic properties of PDPA and included Pb into Pd lattice contributes to the electrocatalytic efficiency of the electrocatalysts. Specifically, the presence of Pb content in Pd lattice and the amine (-NH2) groups of PDPA chain have pivotal roles in regulating/modifying the size/shape of the PdPb alloy NPs onto NSRGO/PDPA support matrix.
{"title":"NSRGO/PDPA supported PdPb alloy nanoparticles: Electrocatalyst for methanol oxidation","authors":"Pavithra Bharathi Sundararajan, Francklin Philips Muthukrishnan","doi":"10.1016/j.ssc.2025.116286","DOIUrl":"10.1016/j.ssc.2025.116286","url":null,"abstract":"<div><div>We delineate a simple methodology for the synthesis of N/S-doped reduced graphene oxide-polydiphenylamine (NSRGO/PDPA) supported palladium-lead (PdPb) alloy nanoparticles (NPs) electrocatalysts with different loadings of Pd and Pb via a facile chemical reduction of mixed metal salt precursors using sodium borohydride and starch as the reducing and capping agents, respectively to hamper aggregation of PdPb alloy NPs. The inherent meritorious properties of NSRGO and PDPA were employed for the preparation of a robust support matrix to anchor as well as to improve the efficacy of the PdPb alloy NPs. The electrocatalytic performance of the electrocatalysts (Pd/PdPb-NSRGO/PDPA) has been examined towards methanol oxidation in aqueous NaOH solution. Field emission scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, elemental mapping, X-ray photoelectron spectroscopy and X-ray diffraction analysis were used to study the characteristics of the electrocatalysts. The performance of electrocatalysts toward the electro-oxidation methanol in 1 M NaOH were investigated by various electroanalytical techniques. Among the Pd/PdPb electrocatalysts, PdPb(1:1) displayed better electrocatalytic activity and stability/durability towards poisoning. The results revealed that the morphology of PdPb alloy NPs, synergism of N/S-doped RGO, intrinsic properties of PDPA and included Pb into Pd lattice contributes to the electrocatalytic efficiency of the electrocatalysts. Specifically, the presence of Pb content in Pd lattice and the amine (-NH<sub>2</sub>) groups of PDPA chain have pivotal roles in regulating/modifying the size/shape of the PdPb alloy NPs onto NSRGO/PDPA support matrix.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116286"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797245","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}
Pub Date : 2026-02-01Epub Date: 2025-12-11DOI: 10.1016/j.ssc.2025.116282
Vijay A. Mane , Dnyaneshwar V. Dake , Nita D. Raskar , Ramprasad B. Sonpir , Kartik M. Chavan , Sushant S. Munde , Pavan R. Kayande , Jagruti S. Pawar , Sandeep B. Somvanshi , Babasaheb N. Dole
This review systematically analyzes the latest advances in nanomaterials for photoelectrochemical energy conversion. Comprehensive discussions cover the development of oxide, chalcogenide, perovskite, MXene, and carbon nanostructures. Key sections detail design principles, including band-gap engineering, defect creation, surface modification, and heterojunction formation. Experimental synthesis methods such as hydrothermal, solvothermal, and green chemistry are assessed, with performance data provided–for example, CuO nanoparticles achieving 41.57 mA cm−2 at 0.6 V and Sb2Se3 yielding 30 mA cm−2 for water splitting. The review highlights numerical metrics for photocurrent enhancement, stability, and solar-to-hydrogen efficiencies, along with practical examples of hybrid and composite photoelectrodes. Applications in solar fuel generation, pollutant degradation, and energy storage are critically evaluated. The work concludes with future directions for scalable, sustainable PEC nanotechnologies.
本文系统地分析了用于光电化学能量转换的纳米材料的最新进展。全面的讨论涵盖了氧化物、硫族化物、钙钛矿、MXene和碳纳米结构的发展。关键部分详细介绍了设计原则，包括带隙工程、缺陷产生、表面修饰和异质结形成。本文对水热、溶剂热和绿色化学等实验合成方法进行了评估，并提供了性能数据，例如，CuO纳米粒子在0.6 V下达到41.57 mA cm - 2， Sb2Se3在水裂解时产生30 mA cm - 2。这篇综述强调了光电流增强、稳定性和太阳能制氢效率的数值指标，以及混合和复合光电极的实际例子。在太阳能燃料发电、污染物降解和能源储存方面的应用进行了严格的评估。这项工作总结了可扩展的、可持续的PEC纳米技术的未来方向。
{"title":"Nanomaterials for photoelectrochemical energy conversion: Advances and challenges","authors":"Vijay A. Mane , Dnyaneshwar V. Dake , Nita D. Raskar , Ramprasad B. Sonpir , Kartik M. Chavan , Sushant S. Munde , Pavan R. Kayande , Jagruti S. Pawar , Sandeep B. Somvanshi , Babasaheb N. Dole","doi":"10.1016/j.ssc.2025.116282","DOIUrl":"10.1016/j.ssc.2025.116282","url":null,"abstract":"<div><div>This review systematically analyzes the latest advances in nanomaterials for photoelectrochemical energy conversion. Comprehensive discussions cover the development of oxide, chalcogenide, perovskite, MXene, and carbon nanostructures. Key sections detail design principles, including band-gap engineering, defect creation, surface modification, and heterojunction formation. Experimental synthesis methods such as hydrothermal, solvothermal, and green chemistry are assessed, with performance data provided–for example, CuO nanoparticles achieving 41.57 mA cm<sup>−2</sup> at 0.6 V and Sb<sub>2</sub>Se<sub>3</sub> yielding 30 mA cm<sup>−2</sup> for water splitting. The review highlights numerical metrics for photocurrent enhancement, stability, and solar-to-hydrogen efficiencies, along with practical examples of hybrid and composite photoelectrodes. Applications in solar fuel generation, pollutant degradation, and energy storage are critically evaluated. The work concludes with future directions for scalable, sustainable PEC nanotechnologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116282"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797242","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号