Journal of Physics and Chemistry of Solids最新文献

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Phenazine embellished carbon platelets via cascade reaction synthesis serving as fire shield for cotton fabrics 通过级联反应合成的酚嗪缀合碳板可用作棉织物的防火罩
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-17 DOI: 10.1016/j.jpcs.2024.112471
Pratik R. Junekar, Ankita A. Kadam, Pratik S. Dhumal, Kshama D. Lokhande, Surajit Some
{"title":"Phenazine embellished carbon platelets via cascade reaction synthesis serving as fire shield for cotton fabrics","authors":"Pratik R. Junekar,&nbsp;Ankita A. Kadam,&nbsp;Pratik S. Dhumal,&nbsp;Kshama D. Lokhande,&nbsp;Surajit Some","doi":"10.1016/j.jpcs.2024.112471","DOIUrl":"10.1016/j.jpcs.2024.112471","url":null,"abstract":"<div><div>A simple and easy process has been developed to dope phosphorus functionalities into the surface area of pigment. Further, exfoliated graphite-functionalized pigment (EGFP) was synthesized using the one-pot facile method by treating functionalized pigment (FP)to the graphite. As-made EGFP solution coated on cloth exhibits excellent flame retardation properties. The EGFP-coated cloth did not emit smoke at the beginning without catching fire for more than 760 s and maintained its initial shape with negligible shrinkage. In contrast, the blank cloth caught fire within 5 s and completely burned out within 15 s, leaving trace amounts of black residue. The Limiting Oxygen Index value (LOI) of EGFP is 48 %. The simple technique of direct introduction of phosphorus into the pigment surface to produce phosphorus-doped carbon platelets may be a general approach for many practical applications, including flame retardation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112471"},"PeriodicalIF":4.3,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703530","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
The magnetic property and anomalous Hall effect of polycrystalline Fe3Sn 多晶 Fe3Sn 的磁性和反常霍尔效应
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-17 DOI: 10.1016/j.jpcs.2024.112473
Xuanhe Fu, Jiangtao Yu, Qiangqiang Zhang, Zezhong Li, Zhuhong Liu
{"title":"The magnetic property and anomalous Hall effect of polycrystalline Fe3Sn","authors":"Xuanhe Fu,&nbsp;Jiangtao Yu,&nbsp;Qiangqiang Zhang,&nbsp;Zezhong Li,&nbsp;Zhuhong Liu","doi":"10.1016/j.jpcs.2024.112473","DOIUrl":"10.1016/j.jpcs.2024.112473","url":null,"abstract":"<div><div>The structure, magnetic and transport properties of hexagonal D0<sub>19</sub> phase of Fe<sub>3</sub>Sn polycrystal has been studied in this paper. It is shown that a small amount of Fe<sub>3</sub>Sn<sub>2</sub> is produced in our Fe<sub>3</sub>Sn polycrystalline sample. The experimentally determined spontaneous moment of Fe<sub>3</sub>Sn is 7.01 μ<sub>B</sub>/f.u. The longitudinal electrical resistivity is dominated by electron-electron and electron-magnon scattering at temperatures below 80 K and electron-phonon scattering dominates the transport above 80 K. The anomalous Hall conductivity (AHC) is determined to be 160.35 Ω<sup>−1</sup> cm<sup>−1</sup> and 143.77 Ω<sup>−1</sup> cm<sup>−1</sup> at 5 K and 300 K, respectively. An intrinsic AHC of 95.8 Ω<sup>−1</sup> cm<sup>−1</sup> is derived by fitting the experimental results, which is about 59.74 % of the total value of the AHC at 5 K, suggesting that the AHC is mainly attributed to the intrinsic Berry curvature contribution. A significant skew scattering contribution of 64.55 Ω<sup>−1</sup> cm<sup>−1</sup> from impurities and phonons is also present. Theoretical calculations demonstrate that the band structure appears a linear crossing along the M-Γ path near the Fermi level (<em>E</em><sub>F</sub>), which is gapped by spin-orbit coupling (SOC), resulting in a large Berry curvature and a corresponding large theoretical intrinsic AHC of 735.14 Ω<sup>−1</sup> cm<sup>−1</sup> at the <em>E</em><sub>F</sub>. The large discrepancy between the experimental and theoretical results is attributed to the presence of the secondary Fe<sub>3</sub>Sn<sub>2</sub> phase.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112473"},"PeriodicalIF":4.3,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703529","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
A density functional theory investigation of the symmetry, size and edge morphology of hexagonal boron nitride quantum dots as topological regulators for tunable optoelectronic devices 六方氮化硼量子点的对称性、尺寸和边缘形态的密度泛函理论研究--作为可调光电器件的拓扑调节器
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-17 DOI: 10.1016/j.jpcs.2024.112447
Aathira Haridas , Tushima Basak , Tista Basak
{"title":"A density functional theory investigation of the symmetry, size and edge morphology of hexagonal boron nitride quantum dots as topological regulators for tunable optoelectronic devices","authors":"Aathira Haridas ,&nbsp;Tushima Basak ,&nbsp;Tista Basak","doi":"10.1016/j.jpcs.2024.112447","DOIUrl":"10.1016/j.jpcs.2024.112447","url":null,"abstract":"<div><div>This work extensively investigates the distinctive signatures of the various topological parameters (symmetry, size and edge termination nature) on the electronic and optical attributes of hexagonal boron nitride quantum dots (BNQDs). Our time-dependent density functional theory based studies highlight that the electronic bandgap and optical absorption range of highly-symmetric diamond shaped BNQDs exhibit higher sensitivity to size enhancement in comparison to low-symmetric triangular or asymmetric shaped BNQDs. The computed spectral profile reveals that variation in symmetry and size modulates the energy of the most intense (MI) absorption peak more conspicuously than the first optical peak. The edge termination nature predominantly governs the energy bandgap and nature of shift of the entire absorption spectrum. The transition dipole moment density identifies the relation between the degree of electron-hole delocalization and the unique direction of energy-shift exhibited by the MI peak due to symmetry variation of BNQDs. Also, these topological factors regulate exclusively the charge-transfer character of the excited states, essential for photoluminescence applications. This comprehensive theoretical analysis opens up new horizons for the applicability of morphologically flexible BNQDs in fabricating new-generation optoelectronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112447"},"PeriodicalIF":4.3,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703528","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
Double-layer asymmetric interfacial modification of polyacrylonitrile/poly(vinylidene fluoride-co-hexafluoropropylene) for stable cycling of all-solid-state lithium metal batteries 聚丙烯腈/聚偏氟乙烯-六氟丙烯的双层不对称界面改性,用于全固态锂金属电池的稳定循环
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-15 DOI: 10.1016/j.jpcs.2024.112461
Xiaoqing Tan , Shirong Tan , Xiang Ke , Keliang Wang , Xin Du , Rengui Xiao
{"title":"Double-layer asymmetric interfacial modification of polyacrylonitrile/poly(vinylidene fluoride-co-hexafluoropropylene) for stable cycling of all-solid-state lithium metal batteries","authors":"Xiaoqing Tan ,&nbsp;Shirong Tan ,&nbsp;Xiang Ke ,&nbsp;Keliang Wang ,&nbsp;Xin Du ,&nbsp;Rengui Xiao","doi":"10.1016/j.jpcs.2024.112461","DOIUrl":"10.1016/j.jpcs.2024.112461","url":null,"abstract":"<div><div>The Li<sub>1.5</sub>Al<sub>0.5</sub>Ti<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> (LATP) solid electrolyte is widely investigated owing to good chemical stability, remarkable ionic conductivity and low cost. However, the high interfacial impedance and terrible side reaction with electrode limits the application of LATP in lithium metal batteries. To address this issue, the poly (vinylidene fluoride-co-hexafluoropropylene (PVDF-HFP) and polyacrylonitrile (PAN) layers were introduced to both sides of LATP to prepare PVDF-HFP@LATP-Bi<sub>2</sub>O<sub>3</sub>@PAN (H-LB-P) for meeting the interfacial requirements between different electrodes and LATP. The PAN modified layer with Li<sup>+</sup> conductivity and adhesion achieved to tight connection and perfect interfacial contact between LATP and cathode. Meanwhile, the PVDF-HFP layer effectively isolates the side reaction between lithium metal anode (Li) and LATP. Moreover, the X-ray photoelectron spectroscopy (XPS) indicates that PVDF-HFP reacts with Li-metal to form a stable LiF interfacial layer. As a result, the Li||H–B–H||Li cell exhibits stable cycling over 300 h at 0.1 mA cm<sup>−2</sup>. The Li||H-LB-P||LiFePO<sub>4</sub> battery delivers the favorable initial discharge capacity of 153.06 mAh g<sup>−1</sup> and retention rate (82 %) after 100 cycles at 0.1C for 25 °C. This work provides a viable design for application of oxide electrolyte in lithium metal batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112461"},"PeriodicalIF":4.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703533","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
Effects of BaZrO3 on the phase evolution and energy storage capacities of BNT-based lead-free dielectric ceramics BaZrO3 对 BNT 基无铅介电陶瓷的相演化和储能能力的影响
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-15 DOI: 10.1016/j.jpcs.2024.112462
Thi Hinh Dinh , Vu Diem Ngoc Tran , Tu Le Manh , Jae-Shin Lee
{"title":"Effects of BaZrO3 on the phase evolution and energy storage capacities of BNT-based lead-free dielectric ceramics","authors":"Thi Hinh Dinh ,&nbsp;Vu Diem Ngoc Tran ,&nbsp;Tu Le Manh ,&nbsp;Jae-Shin Lee","doi":"10.1016/j.jpcs.2024.112462","DOIUrl":"10.1016/j.jpcs.2024.112462","url":null,"abstract":"<div><div>High-dielectric permittivity ceramics are widely used in electric circuits, especially capacitors. Recently, Pb-free dielectric ceramic materials have attracted extensive attention because of the toxicity of Pb-based ones. This study investigated the crystal structure and energy capacities of the ternary (1-<em>x</em>-<em>y</em>) (Bi<sub>0.5</sub>Na<sub>0.5</sub>)TiO<sub>3</sub> -<em>y</em>(Bi<sub>0.5</sub>K<sub>0.5</sub>)TiO<sub>3</sub> - <em>x</em>BaZrO<sub>3</sub> dielectric ceramics. The studied samples were synthesized using a conventional solid-state reaction method. A dense microstructure and a perovskite structure indicate that all samples are sintered well at 1150 °C. As a function of <em>x</em> and <em>y</em>, the rhombohedral-to-tetragonal phase transition happened in the ceramics, the lattice volume was increased, and the lattice parameter c/a ratio was decreased. The nonergodic relaxor samples, which showed the coexistence of rhombohedral-tetragonal phases, presented large total energy densities and energy loss densities. Besides, the ergodic relaxor samples, which showed a single tetragonal phase, presented large energy storage density and efficiency. At room temperature, the 18BZ4 sample showed the maximum energy storage density of 0.58 J/cm<sup>3</sup> at 60 kV/cm, corresponding to the <em>J</em><sub>storage</sub>/<em>E</em><sub>max</sub> value of ∼9.7 × 10<sup>−3</sup> J/(kV.cm<sup>2</sup>). In particular, the 18BZ4 sample presented an energy storage variation of ∼10 % in the temperature range of 25–125<sup>o</sup>C. The results suggest a potential lead-free ceramic candidate for piezo-capacitor applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112462"},"PeriodicalIF":4.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662049","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
Synthesis of zirconium-based metal-organic framework under mild conditions and its application to the removal of cationic and anionic dyes from wastewater 在温和条件下合成锆基金属有机框架并将其应用于去除废水中的阳离子和阴离子染料
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-14 DOI: 10.1016/j.jpcs.2024.112452
Luyao Shen , Faqiang Guo , Yundong Hang , Jingming Yang , Zhifen Guo , Wenhui Liang , Pan Du , Wenmei Jiao
{"title":"Synthesis of zirconium-based metal-organic framework under mild conditions and its application to the removal of cationic and anionic dyes from wastewater","authors":"Luyao Shen ,&nbsp;Faqiang Guo ,&nbsp;Yundong Hang ,&nbsp;Jingming Yang ,&nbsp;Zhifen Guo ,&nbsp;Wenhui Liang ,&nbsp;Pan Du ,&nbsp;Wenmei Jiao","doi":"10.1016/j.jpcs.2024.112452","DOIUrl":"10.1016/j.jpcs.2024.112452","url":null,"abstract":"<div><div>Water resources contaminated by industrial dyes can pose a significant threat to the environment and human health. Herein, we conducted a study on the removal of cationic and anionic dyes, such as methylene blue (MB) and methyl orange (MO), using MIL-140A, a zirconium-based metal-organic framework. MIL-140A is synthesized in a Schlenk flask at 120 °C, whereas its conventional synthesis route involves a teflon-sealed autoclave at 220 °C, highlighting the cost reduction and lower equipment requirements of the low-temperature synthesis. The structure of MIL-140A is characterized by X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscope (SEM), and nitrogen adsorption techniques. The optimal pH for the adsorption of two dyes by MIL-140A is pH 5–8 for MB and pH 3 for MO. The adsorption equilibrium can be reached within 60 min at room temperature, and the adsorption of both dyes on MIL-140A follows pseudo-second-order kinetics and Langmuir isotherm, and the maximum adsorption capacity of MO and MB by MIL-140A were 163.6 and 89.2 mg/g, respectively. Thermodynamic studies indicate an entropy-driven spontaneous process. The adsorption mechanism of MO and MB on MIL-140A is investigated using FT-IR and X-ray photoelectron spectroscopy. The adsorption of MO involves coordination between Zr and sulfonate, while MB adsorption occurs via π-π interactions. Additionally, MIL-140A exhibits better removal efficiency for MO from lithium battery wastewater compared to MB, primarily due to stronger coordination interactions than π-π interactions. These findings demonstrate that MIL-140A is a promising adsorbent for effectively removing both anionic and cationic dyes from water resources.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112452"},"PeriodicalIF":4.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662048","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
DFT and AIMD studies of SnFe2O4 as a promising anode for Li-ion batteries 将 SnFe2O4 用作锂离子电池阳极的 DFT 和 AIMD 研究
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-13 DOI: 10.1016/j.jpcs.2024.112434
Samira Ait Bahadou , Zouhir Mansouri , Ahmed Al-Shami , Hamid Ez-Zahraouy , Omar Mounkachi
{"title":"DFT and AIMD studies of SnFe2O4 as a promising anode for Li-ion batteries","authors":"Samira Ait Bahadou ,&nbsp;Zouhir Mansouri ,&nbsp;Ahmed Al-Shami ,&nbsp;Hamid Ez-Zahraouy ,&nbsp;Omar Mounkachi","doi":"10.1016/j.jpcs.2024.112434","DOIUrl":"10.1016/j.jpcs.2024.112434","url":null,"abstract":"<div><div>Tin ferrite (SnFe<sub>2</sub>O<sub>4</sub>) is considered as a perspective lithium ion battery anode, owing to its low cost, large theoretical capacity, low toxicity, structural stability, and easy synthesis method. Prior research has been done on the performance of lithium storage in SnFe<sub>2</sub>O<sub>4</sub>. However, the electrochemical processes that take place during the lithiation-delithiation cycle of LIBs have not been explained in depth yet. In order to understand the discharge mechanism in the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> anode (x = 0 to 2), we systematically investigated its electrochemical characteristics, structural and electronic properties, average formation energies, open-circuit voltages, diffusion coefficient, and volume expansion using density functional theory. According to our calculations, an increase in Li concentration x up to 1.125 leads to enhanced stability of the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> systems. During this process, Li<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span> ions prefer to be intercalated at the octahedral 16c sites, inducing the displacement of Sn<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> ions from tetrahedral sites 8a to 16c and 48f sites. However, for 1.125 <span><math><mo>&lt;</mo></math></span> x <span><math><mo>&lt;</mo></math></span> 2, lithium ions tend to occupy the less stable sites 48f , which reduces the stability of Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> systems.</div><div>Additionally, the calculated lithium intercalation voltage for full lithiation Li<sub>1.125</sub>SnFe<sub>2</sub>O<sub>4</sub> is equal to 1.5 V, and the distortion of the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> system occurs at a voltage of 0.75 V, which is in well agreement with experimental results. The Li-coefficient diffusion on SnFe<sub>2</sub>O<sub>4</sub> at 300 K is calculated by ab initio molecular dynamic simulation and equal to 8.22 × 10<sup>−8</sup> cm<sup>2</sup>/s, which indicates the excellent mobility of Li ions in SnFe<sub>2</sub>O<sub>4</sub>. Considering all these results, we can suggest SnFe<sub>2</sub>O<sub>4</sub> as a promising negative electrode material for lithium-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112434"},"PeriodicalIF":4.3,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703536","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
Optimizing thermoelectric properties of CoTiP half-Heusler via doping with Br-, Se- and Ge atoms using first principle study 利用第一原理研究,通过掺杂 Br-、Se- 和 Ge 原子优化 CoTiP 半休斯勒的热电特性
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-12 DOI: 10.1016/j.jpcs.2024.112449
Abir Bouchrit, Kamal Assiouan, Hanan Ziani, El khamkhami Jamal, Abdelfettah Achahbar
{"title":"Optimizing thermoelectric properties of CoTiP half-Heusler via doping with Br-, Se- and Ge atoms using first principle study","authors":"Abir Bouchrit,&nbsp;Kamal Assiouan,&nbsp;Hanan Ziani,&nbsp;El khamkhami Jamal,&nbsp;Abdelfettah Achahbar","doi":"10.1016/j.jpcs.2024.112449","DOIUrl":"10.1016/j.jpcs.2024.112449","url":null,"abstract":"<div><div>The optimization of thermoelectric materials is crucial for advancing energy conversion technologies. This study explores the electrical and thermoelectric properties of Br-, Ge-, and Se-doped CoTiP half-Heusler compounds using the plane-augmented-wave (PAW) method based on Density Functional Theory (DFT) alongside the semiclassical Boltzmann transport equation (BTE) and Debye-Callaway approximation. While previous research has focused on various doping strategies to enhance thermoelectric performance, specific impacts of Br, Ge, and Se doping on the electronic structure of CoTiP remain unexplored. Our analysis reveals that Ge-doped CoTiP exhibits the largest band gap energy of 1.2597 eV, followed by Se- and Br-doped structures with band gaps of 0.8064 eV and 0.678 eV, respectively. The Fermi level shifts towards the conduction band for both Br- and Se-doped alloys while shifting towards the valence band for Ge-doped alloys. Upon doping, we observe significant enhancements in the Seebeck coefficient and electrical conductivity. Power factor (S<sup>2</sup>σ) enhancements range from 0.01611 W/m K<sup>2</sup> for CoTiP<sub>0.875</sub>Br<sub>0.125</sub>, 0.03445 W/m K<sup>2</sup> for CoTiP<sub>0.875</sub>Se<sub>0.125</sub> and finally, 0.04191 W/m K<sup>2</sup> for CoTiP<sub>0.875</sub>Ge<sub>0.125</sub>, surpassing undoped material values by up to 93 %. Finally, the optimal value of figure of merit (ZT) increases to 0.65, 0.57, and 0.2 at 900 K, achieved by doping Ge, Se and Br, respectively, at the P site, with performance gain about 92 %. Hence, doping has optimized the thermoelectric performance of the CoTiP half-Heusler.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112449"},"PeriodicalIF":4.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662047","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
Self-supporting Mg–Sn alloy anode for high-energy Li-ion batteries 用于高能锂离子电池的自支撑镁锑合金阳极
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-12 DOI: 10.1016/j.jpcs.2024.112451
Wenzheng Nan , Shaojiu Yan , Jixian Wang , Shenglong Dai
{"title":"Self-supporting Mg–Sn alloy anode for high-energy Li-ion batteries","authors":"Wenzheng Nan ,&nbsp;Shaojiu Yan ,&nbsp;Jixian Wang ,&nbsp;Shenglong Dai","doi":"10.1016/j.jpcs.2024.112451","DOIUrl":"10.1016/j.jpcs.2024.112451","url":null,"abstract":"<div><div>Due to advantages such as low reaction potential, high gravimetric and volumetric capacity, and minimal structural changes during interaction with lithium, the research on Mg anodes in Li-ion batteries has garnered significant attention. However, the slow diffusion kinetics of Li in Mg limits its further advancement. In this study, we designed an ultrathin, flexible, and self-supporting Mg–Sn alloy anode featuring an interleaved two-phase distribution. The electrode was fabricated through a simple one-step magnetron sputtering method, which circumvents the need for complex procedures like slurry preparation and coating. Both theoretical calculations and experimental results indicate that the introduction of a second phase(Mg<sub>2</sub>Sn phase) significantly enhances the interaction between Mg and Li, thereby unlocking the lithium storage capabilities of Mg. The developed Mg–Sn alloy electrode demonstrates a charge specific capacity of 1618 mAh g<sup>−1</sup> at 50 mA g<sup>−2</sup> and maintains a capacity of 421 mAh g<sup>−1</sup> after 50 cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112451"},"PeriodicalIF":4.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703537","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
Synthesis and thermoluminescence characterization of β-irradiated MgB4O7 phosphor co-doped with Dy and Na 共掺 Dy 和 Na 的 β 辐照 MgB4O7 荧光粉的合成与热释光表征
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2024-11-12 DOI: 10.1016/j.jpcs.2024.112450
Sera İflazoğlu , Vural Emir Kafadar , Ayşen Yilmaz
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