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Temperature-dependent structural tuning of flower-like NiFe2O4 nanostructures as simplistic electrocatalyst for oxygen evolution reaction toward alkaline water splitting
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-20 DOI: 10.1016/j.jpcs.2025.112711
Sushama M. Nikam , Shubham D. Jituri , Shamal R. Shingte , Prashant B. Patil , Shoyebmohamad F. Shaikh , H.M. Pathan , Akbar I. Inamdar , Sarfraj H. Mujawar
{"title":"Temperature-dependent structural tuning of flower-like NiFe2O4 nanostructures as simplistic electrocatalyst for oxygen evolution reaction toward alkaline water splitting","authors":"Sushama M. Nikam ,&nbsp;Shubham D. Jituri ,&nbsp;Shamal R. Shingte ,&nbsp;Prashant B. Patil ,&nbsp;Shoyebmohamad F. Shaikh ,&nbsp;H.M. Pathan ,&nbsp;Akbar I. Inamdar ,&nbsp;Sarfraj H. Mujawar","doi":"10.1016/j.jpcs.2025.112711","DOIUrl":"10.1016/j.jpcs.2025.112711","url":null,"abstract":"<div><div>Electrochemical water splitting is one of the best routes to produce highly demanding carbon-neutral green hydrogen using renewable energy sources. Therefore, oxygen evolution reaction (OER) which is bottleneck in electrocatalysis process due to its sluggish kinetics needs to be evaluated. In this work we fabricated flower like nickel ferrites with different annealing temperatures via chemical bath deposition technique and they are utilized for the OER properties. The nickel ferrite thin film annealed at 200 °C was found to be the most active OER electrocatalyst among the tested materials in 1 M KOH electrolyte. It exhibited an overpotential of 372 mV (vs RHE) at a current density of 20 mA cm<strong><sup>−</sup></strong><sup>2</sup> and an ultralow Tafel slope of 42 mV dec<sup>−1</sup> revealing faster reaction kinetics of the catalyst. Moreover, the catalysts showed outstanding electrochemical stability tested for more than 10 h of continuous operation in alkaline electrolyte without deviation in its overpotentials. It has been evidenced that the OER enhancement is due to the increased number of active sites, faster reaction kinetics (<em>Rct</em> = 0.42 Ω), hydrophilic surface properties, and high electrochemical surface area of 222 cm<sup>2</sup>. Thus, this work represents a simple and cost-effective way to develop catalyst materials for water splitting.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112711"},"PeriodicalIF":4.3,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681482","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advances in two-dimensional Sn-based anode materials for K-ion batteries: structural features, mechanisms, and challenges
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-19 DOI: 10.1016/j.jpcs.2025.112701
Damia Tehseen , Javed Rehman , Mohib Ullah , Abdus Samad , Naseer Muhammad Khan , Guochun Yang
{"title":"Advances in two-dimensional Sn-based anode materials for K-ion batteries: structural features, mechanisms, and challenges","authors":"Damia Tehseen ,&nbsp;Javed Rehman ,&nbsp;Mohib Ullah ,&nbsp;Abdus Samad ,&nbsp;Naseer Muhammad Khan ,&nbsp;Guochun Yang","doi":"10.1016/j.jpcs.2025.112701","DOIUrl":"10.1016/j.jpcs.2025.112701","url":null,"abstract":"<div><div>The scarcity of lithium resources and the limited storage capacity of commercial lithium-ion batteries (LIBs) anodes have driven interest in potassium as a promising alternative. With its abundance, low cost, and energy storage mechanism similar to LIBs, potassium-ion batteries (PIBs) have emerged as a viable substitute. PIBs offer several advantages, including significant potential for large-scale energy storage, high operating voltage, and low production cost. Among the various anode materials for PIBs, two-dimensional (2D) tin-based materials, such as tin-based oxides, chalcogenides, carbides, and phosphides, have acquired significant attention due to their unique properties. This review comprehensively analyses recent advances in 2D tin-based anode materials for PIBs, focusing on their structural features, simulation methodologies, and potassium storage mechanisms. The correlation between structural features and electrochemical performance is thoroughly examined, alongside key strategies to enhance their performance. Various modification techniques to improve potassium storage capabilities are discussed in detail, as are the challenges and limitations associated with applying tin-based monolayers in PIBs. Finally, practical solutions are proposed to address these challenges, paving the way for developing high-efficiency PIBs in the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112701"},"PeriodicalIF":4.3,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Achieving remarkable capacitive efficiency of pyrochlore type Mn2V2O7 with graphtic carbon nitride (g-C3N4) nanosheets for hybrid supercapacitor applications
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-18 DOI: 10.1016/j.jpcs.2025.112705
Mukhtiar Hussain , Samira Elaissi , Tahani Rahil Aldhafeeri , Syed Kashif Ali , Abhinav Kumar , Mahmood Ali
{"title":"Achieving remarkable capacitive efficiency of pyrochlore type Mn2V2O7 with graphtic carbon nitride (g-C3N4) nanosheets for hybrid supercapacitor applications","authors":"Mukhtiar Hussain ,&nbsp;Samira Elaissi ,&nbsp;Tahani Rahil Aldhafeeri ,&nbsp;Syed Kashif Ali ,&nbsp;Abhinav Kumar ,&nbsp;Mahmood Ali","doi":"10.1016/j.jpcs.2025.112705","DOIUrl":"10.1016/j.jpcs.2025.112705","url":null,"abstract":"<div><div>The increasing demand for energy storage devices that are stable and cost-effective has prompted a continuous investigation into the development of highly efficient electrode materials. This work aimed was to explore the potential applications of Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub> and Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/graphitic carbon nitride(g-C<sub>3</sub>N<sub>4</sub>) composite using hydrothermal method for energy storage purpose. The specific surface area of Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub> and Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/g-C<sub>3</sub>N<sub>4</sub> composite was determined for Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub> was found to be higher than the pure materials. The phase of Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub> structure was characterized by its monoclinic nature determined from X-ray diffraction. The Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/g-C<sub>3</sub>N<sub>4</sub> composite displayed higher specific capacitance (C<sub>sp</sub>) of 858 F g<sup>−1</sup> at 1 A g<sup>−1</sup> with stability following 5000<sup>th</sup> cycles of 40 h resulting and lower resistance value of 0.09 Ω. The exceptional efficiency observed was because of numerous active sites and unique structure of g-C<sub>3</sub>N<sub>4</sub>. The Mn<sub>2</sub>V<sub>2</sub>O<sub>7</sub>/g-C<sub>3</sub>N<sub>4</sub> composite has been identified as capable for supercapacitors and next generation energy storing devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112705"},"PeriodicalIF":4.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680944","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Photocatalytic activity of Al2O3:Eu2+ and Al2O3:Ce3+ coatings formed by plasma electrolytic oxidation of aluminum
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-18 DOI: 10.1016/j.jpcs.2025.112709
Stevan Stojadinović , Nenad Radić
{"title":"Photocatalytic activity of Al2O3:Eu2+ and Al2O3:Ce3+ coatings formed by plasma electrolytic oxidation of aluminum","authors":"Stevan Stojadinović ,&nbsp;Nenad Radić","doi":"10.1016/j.jpcs.2025.112709","DOIUrl":"10.1016/j.jpcs.2025.112709","url":null,"abstract":"<div><div>The potential of Al<sub>2</sub>O<sub>3</sub>:Eu<sup>2+</sup> and Al<sub>2</sub>O<sub>3</sub>:Ce<sup>3+</sup> coatings as photocatalysts in decomposition of methyl orange (MO) under UV irradiation was investigated. These coatings were formed on aluminum substrate by plasma electrolytic oxidation (PEO) in supporting electrolyte (SE, boric acid + borax) containing Eu<sub>2</sub>O<sub>3</sub> and CeO<sub>2</sub> particles, respectively. The photocatalytic activity (PA) was investigated using MO decomposition (10 cm<sup>3</sup> of 8 mg/L). Al<sub>2</sub>O<sub>3</sub> is not commonly used as a photocatalyst due to its wide band gap and low PA, but the PA of Al<sub>2</sub>O<sub>3</sub> coatings formed by PEO in SE is around 50 % after 8 h of irradiation. A high concentration of oxygen vacancies formed in the Al<sub>2</sub>O<sub>3</sub> during PEO can be associated with this PA. The PA of Al<sub>2</sub>O<sub>3</sub>:Eu<sup>2+</sup> and Al<sub>2</sub>O<sub>3</sub>:Ce<sup>3+</sup> is significantly higher than that of pure Al<sub>2</sub>O<sub>3</sub>. The main reason for this is the increase in oxygen vacancies concentration caused by the incorporation of Eu<sup>2+</sup> and Ce<sup>3+</sup> into the Al<sub>2</sub>O<sub>3</sub> crystal structure. The PA of Al<sub>2</sub>O<sub>3</sub>:Eu<sup>2+</sup> and Al<sub>2</sub>O<sub>3</sub>:Ce<sup>3+</sup> formed in SE with addition 4 g/L Eu<sub>2</sub>O<sub>3</sub> and 4 g/L CeO<sub>2</sub> particles, respectively, is around 80 % after 8 h of irradiation. Eu<sup>2+</sup> and Ce<sup>3+</sup> act both as reducing agents for adsorbed oxygen species and as electron traps through the conversion of Eu<sup>2+</sup>/Eu<sup>3+</sup> and Ce<sup>3+</sup>/Ce<sup>4+</sup>.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112709"},"PeriodicalIF":4.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of copper doping on NiMoO4·nH2O pseudospheres
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-17 DOI: 10.1016/j.jpcs.2025.112708
André de Almeida Lima e Silva , Layane de Almeida Lima e Silva , Talles André Feitosa de Carvalho , Francisco Eroni Paz dos Santos , Maria Alexsandra de Sousa Rios , Antônio César Honorato Barreto , Samuel Lucas Santos Medeiros , Josy Anteveli Osajima Furtini , José Milton Elias de Matos , Janildo Lopes Magalhães
{"title":"Effect of copper doping on NiMoO4·nH2O pseudospheres","authors":"André de Almeida Lima e Silva ,&nbsp;Layane de Almeida Lima e Silva ,&nbsp;Talles André Feitosa de Carvalho ,&nbsp;Francisco Eroni Paz dos Santos ,&nbsp;Maria Alexsandra de Sousa Rios ,&nbsp;Antônio César Honorato Barreto ,&nbsp;Samuel Lucas Santos Medeiros ,&nbsp;Josy Anteveli Osajima Furtini ,&nbsp;José Milton Elias de Matos ,&nbsp;Janildo Lopes Magalhães","doi":"10.1016/j.jpcs.2025.112708","DOIUrl":"10.1016/j.jpcs.2025.112708","url":null,"abstract":"<div><div>This study investigates the effects of copper doping on the structural and optical properties of nickel molybdate hydrate (NMH) crystals. We synthesized these crystals using a hydrothermal method with copper doping levels of 1, 2, 4, and 8 % and characterized them through techniques such as XRD, ATR-FTIR, TGA/DSC, DRS, SEM, and specific surface area analysis. One of the most noteworthy outcomes was the significant reduction in average particle size, along with a more uniform size distribution. In pure NMH crystals, particle sizes were in the range of several micrometers, but with 4 % copper doping, the average size dropped to approximately 300 nm. This change was accompanied by a marked increase in specific surface area – from 154 m<sup>2</sup>/g in the undoped sample to 239 m<sup>2</sup>/g at 4 % doping. We also observed a steady linear decrease on the n-value of the NiMoO<sub>4</sub>·nH<sub>2</sub>O formula, falling from 1.06 in the pure material to 0.78 in the 4 % doped sample. Additionally, copper doping up to 4 % favored a particular crystallographic growth direction, which is reflected in the peak near 60° 2θ. Furthermore, the optical band gap rose from 3.68 eV for pure NMH to 3.83 eV with 4 % doping. Finally, doubling the doping percentage from 4 to 8 %, particle size remained largely unchanged while also reversing all other trends previously observed. These results not only deepen our understanding of copper's role in modifying NMH crystals but also open promising avenues for the development of advanced materials tailored for electrochemical and catalytic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112708"},"PeriodicalIF":4.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680946","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3D cube-shaped lead halide perovskite materials based high-performance solid-state supercapacitors: Investigation from fundamentals to practical study
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-17 DOI: 10.1016/j.jpcs.2025.112707
Surajit Tudu , Rashbihari Layek , Avijit Tudu , Mir Sahanur Ali , Srikanta Karmakar , Pathik Kumbhakar , Dipankar Chattopadhyay
{"title":"3D cube-shaped lead halide perovskite materials based high-performance solid-state supercapacitors: Investigation from fundamentals to practical study","authors":"Surajit Tudu ,&nbsp;Rashbihari Layek ,&nbsp;Avijit Tudu ,&nbsp;Mir Sahanur Ali ,&nbsp;Srikanta Karmakar ,&nbsp;Pathik Kumbhakar ,&nbsp;Dipankar Chattopadhyay","doi":"10.1016/j.jpcs.2025.112707","DOIUrl":"10.1016/j.jpcs.2025.112707","url":null,"abstract":"<div><div>Halide perovskites has grown owing to its unique morphological features, exceptional electrochemical properties and various advantageous properties and application as electrode materials in the energy storage devices. The work presented here, a three-dimensional micro-cubic MAPbCl<sub>3</sub> perovskite material, synthesized using one-step chemical manufacturing pathway. The electrochemical supercapacitive performance of the obtained MAPbCl<sub>3</sub> perovskite was examined by cyclic-voltammetry (CV) and galvanostatic charge discharge (GCD) method. The obtained outcome shows that the synthesized perovskite exhibited superior capacitive performance showing a specific capacitance of 338 F/g at the current density of 2 A/g. Furthermore, the MAPbCl<sub>3</sub> perovskite electrode exhibits maximum energy density of 16.85 Wh/kg at a power density of 600 W/kg, and the maximum power density of 1800 W/kg at an energy density of 8.61 Wh/kg respectively. It also showed a good cyclic stability with 88 % retention after 1000 cycles performed at a constant current density of 10 A/g. These findings suggest that the as-obtained MAPbCl<sub>3</sub> perovskite may make a good supercapacitive electrode material for a range of uses.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112707"},"PeriodicalIF":4.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of MgO NPs doping on the optoelectronic and electrochemical behavior of polyethylene oxide (PEO) nanocomposite polymer electrolyte
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-17 DOI: 10.1016/j.jpcs.2025.112706
Shweta Agrahari , Satya Pal Singh , Abhishek Kumar Gupta
{"title":"Effect of MgO NPs doping on the optoelectronic and electrochemical behavior of polyethylene oxide (PEO) nanocomposite polymer electrolyte","authors":"Shweta Agrahari ,&nbsp;Satya Pal Singh ,&nbsp;Abhishek Kumar Gupta","doi":"10.1016/j.jpcs.2025.112706","DOIUrl":"10.1016/j.jpcs.2025.112706","url":null,"abstract":"<div><div>Nanocomposite polymer electrolytes provide new alternatives for rechargeable magnesium ion batteries. Magnesium is a divalent charge carrier with several advantages over other metals, such as Li or Na ions for battery applications. Magnesium batteries have gained increasing attention because of their low-cost and reliable technology. In this study, nanocomposite polymer electrolytes based on polyethylene oxide (PEO)<sub>8</sub> and magnesium oxide (MgO) nanoparticles doped <span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span>-MgO-<span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span> were investigated using Gaussian 09 software with Gauss View 6.0 to explore the system's structural, electronic, and electrochemical properties. The density functional approach has been utilized with the B3LYP method and 6-31G basis set to optimize the structures and obtain their properties such as XRD, UV–vis-nir, IR, Raman, NMR, Mulliken charge analysis, and Molecular electrostatic potential. The band gap of pure PEO, calculated using the HOMO-LUMO energy gap, was found to be 6.28 eV, indicating insulating properties. Upon the addition of MgO nanoparticles, the band gap of <span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span>-MgO-<span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span> decreased to 4.96 eV, suggesting slightly high electronic conductivity. Molecular electrostatic potential (MEP) mapping demonstrated a uniform charge density distribution in <span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span>-MgO-<span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span>, highlighting favorable sites for ionic interactions. Mulliken population analysis showed an increase in electron density on the polymer backbone, confirming the Lewis base behavior of PEO in the nanocomposite polymer electrolytes system. The results from DFT calculations, combined with insights into structural and electrochemical behavior, explore the potential of <span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span>-MgO-<span><math><mrow><msub><mrow><mo>(</mo><mtext>PEO</mtext><mo>)</mo></mrow><mn>8</mn></msub></mrow></math></span> nanocomposites as efficient solid-state polymer electrolytes. This study provides a theoretical foundation for designing advanced polymer-based materials for next-generation energy storage devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112706"},"PeriodicalIF":4.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-15 DOI: 10.1016/j.jpcs.2025.112685
Athira Mohan, Rita John
{"title":"First-principles calculations to investigate structural, mechanical, electronic, transport and thermoelectric properties of XTiPd(X=Si, Ge, Sn, Pb) Half Heusler alloys","authors":"Athira Mohan,&nbsp;Rita John","doi":"10.1016/j.jpcs.2025.112685","DOIUrl":"10.1016/j.jpcs.2025.112685","url":null,"abstract":"<div><div>The half heusler alloys PdTiX(X= Si Ge, Sn, Pb) focused on their structural, electronic, thermal and thermoelectric properties are investigated by employing first-principles DFT calculations and Boltzmann transport theory. All the concerned materials are observed to be stabilized in its <span><math><mi>α</mi></math></span>-structural phase(XTiPd) with indirect band-gap. The interplay of partially filled 3d valence electrons of Ti in their localized and hybridized state for determining their stable structural phase and electronic properties is studied in detail. It is found that as X in XTiPd gets substituted in the increasing order of their atomic mass, the band-gap, formation energy, and overall thermal conductivity are reduced considerably. In comparison with other half heusler alloys these materials are obtained with high Seebeck coefficient and moderate electrical and thermal conductivities leading to high figure of merit. Out of all the materials investigated in the present work, SiTiPd is observed with more widened band gap of 0.78 eV and high lattice thermal conductivity of <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>L</mi></mrow></msub></math></span>= 27.68 W/m.K whereas PbTiPd has a lowest band gap of 0.38 eV and lowest <span><math><msub><mrow><mi>κ</mi></mrow><mrow><mi>L</mi></mrow></msub></math></span>= 7.64 W/m.K at 300 K. The relaxation time(<span><math><mi>τ</mi></math></span>) is calculated in the range of <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>13</mn></mrow></msup><mo>−</mo></mrow></math></span> <span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>14</mn></mrow></msup></mrow></math></span> s for all XTiPd using Bardeen and Shockley’s deformation potential approximation method. High throughput DFT calculations are performed to extract the accurate thermoelectric efficiency of chosen alloys in terms of figure of merit(<span><math><mrow><mi>z</mi><mi>T</mi></mrow></math></span>). An enhanced thermoelectric efficiency of <span><math><mrow><mi>z</mi><mi>T</mi></mrow></math></span>=1.4 for SnTiPd at 1200 K, <span><math><mrow><mi>z</mi><mi>T</mi></mrow></math></span>= 1.25 for PbTiPd at 1000 K and <span><math><mrow><mi>z</mi><mi>T</mi><mo>=</mo><mn>1</mn></mrow></math></span> for XTiPd(X= Si, Ge) at 1200 K are obtained using these throughput calculations. The present study affirms that all the half heusler materials XTiPd(X = Si, Ge, Sn,Pb) can be harnessed as the potential candidates for thermoelectric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112685"},"PeriodicalIF":4.3,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Strong influence of fully quartic anharmonicity on thermoelectric properties of Li3X (X= Sb, Bi) compounds: A first principle study
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-14 DOI: 10.1016/j.jpcs.2025.112697
Lijun Ni , Yinchang Zhao , Yue Wang , Xuhao Song , Weisong Li , Zhendong Chen , Zhenhong Dai
{"title":"Strong influence of fully quartic anharmonicity on thermoelectric properties of Li3X (X= Sb, Bi) compounds: A first principle study","authors":"Lijun Ni ,&nbsp;Yinchang Zhao ,&nbsp;Yue Wang ,&nbsp;Xuhao Song ,&nbsp;Weisong Li ,&nbsp;Zhendong Chen ,&nbsp;Zhenhong Dai","doi":"10.1016/j.jpcs.2025.112697","DOIUrl":"10.1016/j.jpcs.2025.112697","url":null,"abstract":"<div><div>In this work, the thermal transport and thermoelectric properties of Li<sub>3</sub>X (X = Sb, Bi) have been systematically investigated by utilizing first-principles calculations combined with self-consistent phonon theory and Boltzmann transport equations. The fully quartic anharmonicity of Li<sub>3</sub>X is considered in the lattice thermal conductivity (<em>κ</em><sub>L</sub>) calculation, which encompasses temperature-driven phonon frequency shift and four-phonon (4ph) scattering. Our results indicate that fully quartic anharmonicity plays a crucial role in accurately determining the <em>κ</em><sub>L</sub> and the figure of merit (<em>ZT</em>). The acoustic phonon group velocity (<em>υ</em><sub>ph</sub>) is enhanced due to the quartic anharmonic renormalization. The three-phonon (3ph) scattering is suppressed and an additional 4ph scattering can be introduced by self-consistent phonon theory combined with 3ph and 4ph scatterings. The phonon lifetime (<em>τ</em>) ultimately exhibits negligible variation. The relatively rational <em>κ</em><sub>L</sub> value of 1.18 and 0.94 W/(mK) are obtained at 900 K for Li<sub>3</sub>Sb and Li<sub>3</sub>Bi crystals, respectively. Meanwhile, the coexistence of the large dispersion and high degeneracy in the electronic structure capture a big power factor. Thus, we obtain high <em>ZT</em> peak values of 1.56 and 2.25 for the <em>p</em>-type Li<sub>3</sub>Sb and Li<sub>3</sub>Bi materials at 900 K, respectively. The superior value 2.25 exceeding 2 indicates the great potential of <em>p</em>-type Li<sub>3</sub>Bi in thermoelectric applications. These findings help us to well understand the microcosmic mechanism of thermoelectric properties in Li<sub>3</sub>X, and give useful insights into the role of the fully quartic anharmonicity for thermoelectric properties of Li<sub>3</sub>X.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112697"},"PeriodicalIF":4.3,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparison of microwave absorption performance under solid and hollow structures of ferroferric oxide nanospheres
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-14 DOI: 10.1016/j.jpcs.2025.112703
Peng He , Qingqing Zhou , Zhuo Chen , Yueyue Wang , Qi Liu , Yong Li , Feng Tao , Wei Wang
{"title":"Comparison of microwave absorption performance under solid and hollow structures of ferroferric oxide nanospheres","authors":"Peng He ,&nbsp;Qingqing Zhou ,&nbsp;Zhuo Chen ,&nbsp;Yueyue Wang ,&nbsp;Qi Liu ,&nbsp;Yong Li ,&nbsp;Feng Tao ,&nbsp;Wei Wang","doi":"10.1016/j.jpcs.2025.112703","DOIUrl":"10.1016/j.jpcs.2025.112703","url":null,"abstract":"<div><div>Ferroferric oxide (Fe<sub>3</sub>O<sub>4</sub>), as the most widely studied and applied microwave absorption (MA) material, has important scientific and engineering value in studying the influence of its solid and hollow structures on its MA performance. Previous studies have mostly focused on the study of Fe<sub>3</sub>O<sub>4</sub> at different scales, making it difficult to compare the effects of hollow and solid structures on MA performance. In this work, we prepared two types of Fe<sub>3</sub>O<sub>4</sub> nanoparticles, solid and hollow, with the same radial size. At the same content, hollow Fe<sub>3</sub>O<sub>4</sub> (H–Fe<sub>3</sub>O<sub>4</sub>) nanospheres exhibits superior MA performance. Essentially, the composite with 70 wt% H–Fe<sub>3</sub>O<sub>4</sub> shows the best MA performance with the minimum reflection loss (RL<sub>min</sub>) of −64.2 dB at 2.75 mm, and the corresponding bandwidth is 3 GHz. Such excellent MA performance is due to the hollow structure causing microwave attenuation enhancement. The research on MA loss mainly comes from polarization, natural ferromagnetic resonance and exchange resonance. The radar cross section (RCS) simulation results indicates that H–Fe<sub>3</sub>O<sub>4</sub> has significant advantages in stealth protection.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112703"},"PeriodicalIF":4.3,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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