Journal of Physics and Chemistry of Solids最新文献

{"title":"Exploring the physical, magnetic, opto-spintronics and thermoelectric properties of Fe2ZrAs Heusler Alloy through DFT study","authors":"","doi":"10.1016/j.jpcs.2024.112368","DOIUrl":"10.1016/j.jpcs.2024.112368","url":null,"abstract":"<div><div>In this work, we investigated the structural, thermoelectric, optical, and magnetic properties of the Fe₂ZrAs Heusler alloy using ab initio calculations based on density functional theory, the full-potential linearised augmented plane wave (FP-LAPW) method, and semi-classical Boltzmann transport theory. The calculated total spin moment is found to be approximately 1.0 μB at the equilibrium lattice constant, which remarkably agrees with the Slater-Pauling rule. In the spin-down channel, the Fe₂ZrAs compound exhibits direct semiconductor behaviour, and at the Γ -Γ symmetry point, a direct band gap of roughly 0.477 eV has been observed. A halfmetallic bandgap of 0.379 (eV) has also been calculated. Thermoelectric characteristics between 100 and 1200 K were computed. The maximum value of Seebeck coefficient S is 950 μV/k μV K⁻¹ at 300 K. In a similar vein, S slightly decreases to 250 μV K⁻¹ at 1200 K. The n-type doped compound has a higher thermal conductivity than the p-type doped compound. Thermal conductivity increased in direct proportion to chemical potential. Optical calculations demonstrated an imaginary dielectric function threshold for the spin-down channel. Due to the free-electron effects, spin-dependent optical calculations revealed that the intraband contributions only had an impact on the spin-up optical spectra. Overall, the findings supported the idea that the intraband contribution played a primary role in the optical spectra of low-energy visible and infrared light.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NiO nanolayer electrodeposited with Cobalt and Phosphide as a novel supercapacitor with high areal capacitance","authors":"","doi":"10.1016/j.jpcs.2024.112365","DOIUrl":"10.1016/j.jpcs.2024.112365","url":null,"abstract":"<div><div>In the present work, a novel supercapacitor electrode is fabricated via a two-step synthesis procedure. A NiO nanolayer was initially fabricated on a nickel foam electrode using hydrothermal synthesis to obtain a substrate with a high electrocatalytic area and good adhesive properties. Subsequently, the NiO-decorated nickel foam (NF) was employed as a substrate for the electrodeposition of cobalt and phosphorous. Morphological, structural, and surface characterization, along with various electrochemical tests, were conducted to gain insight into structure-property relationships. The as-prepared electrode (CoP@NF) exhibited excellent electrochemical behavior with an ultra-high areal capacitance of 3340 mF cm⁻² at 5 mA cm⁻² and high capacitance values even at high current densities. The exceptional electrochemical behavior can be attributed to the morphological and electronic modifications induced by aliovalent doping and the synergetic effect between the different electrode counterparts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427033","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring Li-ion transport in hybrid biopolymer electrolyte from Maydis stigma for supercapattery applications","authors":"","doi":"10.1016/j.jpcs.2024.112357","DOIUrl":"10.1016/j.jpcs.2024.112357","url":null,"abstract":"<div><div>Corn Silk Biopolymer (CSBP), a potent biomaterial shed light on offering a sustainable solution to agrowaste and achieve waste valorization. Hybrid Biopolymer Electrolyte (HBPE) was synthesized using corn silk extract by simple solution casting strategy. Freshly synthesized [30wt % CSBP+70 wt % PVDF-Co-HFP] system exemplifies conductivity of 2.35 <strong>×</strong> 10⁻⁸ Scm⁻¹ and while loading 3.2 v/v % LiClO₄ salt, the conductivity increased to 4.05 <strong>×</strong> 10⁻⁴ Scm⁻¹ at 25 °C. Structural studies indicate complex formation between the Li⁺ and polar groups within polymer-salt system. From FTIR studies, prominent peaks noticed at 1651 and 1628 cm⁻¹ are due to the interaction of –C=O group with Li⁺ and 625 cm⁻¹ for unbound ClO₄⁻.Our best conducting system reveal Li⁺ ions (t_ion = 0.98) are the major charge carriers. Electrochemical behaviour from CV demonstrates a good reversibility with a specific capacity (Q_s = 25.6 Cg^-1) and specific capacitance (C_sp = 10.67 Fg^-1) at a scan rate of 1 mV s⁻¹. Also, the relation between the peak current with different scan rates for CPL 2 system is estimated from the slope as b = 0.7 suggesting the extraordinary behavior of a hybrid battery and super capacitor offering a unique platform for the sustainable energy storage technology.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory","authors":"","doi":"10.1016/j.jpcs.2024.112358","DOIUrl":"10.1016/j.jpcs.2024.112358","url":null,"abstract":"<div><div>The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Be_n (n = 14–17) clusters splitting H₂O to produce H₂ as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H₂O splitting of Be_n (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Be_n (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Be_n (n = 14–17) clusters splitting H₂O to produce H₂ is releasing energy. The Be_n (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement of kesterite solar cells using a carbon nanotube as a back surface field layer","authors":"","doi":"10.1016/j.jpcs.2024.112361","DOIUrl":"10.1016/j.jpcs.2024.112361","url":null,"abstract":"<div><div>We investigated and optimized a new design structure for CZTSSe thin film solar cells, incorporating a single-walled carbon nanotube (SWCNT) as the back surface field layer. This technique enhances efficiency by minimizing carrier recombination at the device's back surface and enhancing the collection of photo-generated carriers.</div><div>In this study, the Solar Cell Capacitance Simulator - One Dimension (SCAPS-1D) simulator was used to investigate the enhancement of the performance of CZTSSe-based solar cells by incorporating a carbon nanotube back surface field (BSF) layer in the basic AZnO/i-ZnO/n-CdS/CZTSSe/Mo structure device. The cell performance simulations were studied by examining the different optoelectronic properties, such as the thickness of the absorber and the BSF layer, and the bulk and interface defect densities. The results demonstrate that carefully optimizing these parameters can significantly enhance photovoltaic performance. Specifically, the output parameters showed marked improvements: an open circuit voltage (V_OC) of 0.81632 V, a short circuit current density (J_SC) of 46.87 mA/cm², a fill factor (FF) of 76.38 %, and an efficiency (PCE) of 29.20 % when SWCNT was used as the BSF layer. This novel application of SWCNTs significantly reduces recombination losses, leading to improved carrier collection and enhanced efficiency in solar cells. The simulation results further demonstrate that using SWCNT material as a BSF layer could enable the fabrication of inexpensive and highly efficient CZTSSe-based thin-film solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of half-metallic ferromagnetism and transport properties of Cs2XI6 (X = transition metals) for spintronic and energy harvesting applications","authors":"","doi":"10.1016/j.jpcs.2024.112363","DOIUrl":"10.1016/j.jpcs.2024.112363","url":null,"abstract":"<div><div>The double perovskites (DPs) are an emerging applicant for spintronic devices. In the present paper, the ferromagnetism, Curie temperature, and transport characteristics of Cs₂XI₆ (X = Ta, W, Re, Os) are controlled by the 5d-electrons of transition metal ions. The optimization curves indicate the stability of ferromagnetic states because the energy released in ferromagnetic states is greater than in antiferromagnetic states. The formation energy and phonons dispersion calculations confirmed thermodynamic and dynamic stabilities, while the Goldsmith tolerance factor ensured structural stability. The Heisenberg model and polarization density findings ensure ferromagnetism at high temperatures and 100 % spin polarization. Furthermore, the analysis of the band structures and density of states shows that half-metallic ferromagnetism has a major contribution from 5d-X and 5p-I states. The hybridization, double exchange model, exchange constants, and crystal field energies are also reported for the comprehensive study of the origin of ferromagnetism. Finally, the Seebeck coefficients, electrical and thermal conductivities, and thermoelectric power are illustrated comprehensively. The significant values of the figure of merit make these materials potential candidates for energy harvesting applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of transition elements additions on interfacial properties of Al (111)/B4C (0001) interface based on first-principles study","authors":"","doi":"10.1016/j.jpcs.2024.112360","DOIUrl":"10.1016/j.jpcs.2024.112360","url":null,"abstract":"<div><div>In this study, the structural stability and adhesion performance of the Al (111)/B₄C (0001) interface are explored by performing first-principles calculations, as well as the effects of the additions of the transition elements Sc, Zr, and V on the interfacial adhesion work and electron structures are further investigated. The results of interfacial structure calculations demonstrate that the B-terminated interface with FCC site stacking modality is the optimal configuration of the Al (111)/B₄C (0001) interface. The results of adhesion work and electronic properties indicate that the d orbitals of Sc, Zr, and V elements are hybridized with the p orbital of B to form Sc–B, Zr–B, and V–B bonds, respectively, at the interface, which are more covalent than the Al–B bond. In particular, the hybridization between the d orbital of the V element and the p-orbital of B is more intense. Therefore, the best improvement of the interfacial wettability is obtained by the V element, in which the interfacial adhesion work is enhanced by 41.18 % compared to the undoped interface. A theoretical guide to enhance the wettability and interfacial properties of the Al/B₄C system by adding transition elements can be provided by our calculations.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile prepared high purity Cerium vanadate for simultaneous electrochemical detection of p-nitrophenol and 2,4,6-trichlorophenol","authors":"","doi":"10.1016/j.jpcs.2024.112355","DOIUrl":"10.1016/j.jpcs.2024.112355","url":null,"abstract":"<div><div>The incomplete inner subshell (i.e., 4f) makes rare-earth elements (REE) different from other elements in the periodic table. Incorporating an atomic number across the lanthanide group merely adds an extra electron to the inner 4f rather than the outer shell. To prove this, we tested Nd and Ce doped vanadates as facile and convenient way for simultaneous detection of <em>para</em>-nitrophenol and 2,4,6-trichlophenol via the electrochemical way over modified glassy carbon (GC) electrode (GC/CeVO₄; NdVO₄). For the materials preparation convenient single-step hydrothermal procedure was developed and resulting material (CeVO₄) demonstrate high grade of crystallinity with average size through the crystalline plain (200) equal to 57.4 nm and absence of any additional phases. GC/CeVO₄ electrode was applied for the pioneering study of simultaneous determination of <em>p</em>-nitrophenol (pNP) and 2,4,6-trichlorophenol (TCP) via the SWV method in Britton-Robinson buffer solution at pH5. The developed method of evaluation demonstrate the span of <em>p</em>-nitrophenol calibration graph in range from 0.2 μM to 100 μM with the detection limit 0.058 μM in the presence of 100 μM of 2,4,6-trichlorophenol. The TCP calibration graph comprise concentrations in range from 0.2 μM to 60 μM with the detection limit 0.111 μM in the presence of 100 μM of pNP. Simultaneous determination of pNP and TCP may be performed in range from 0.2 μM up to 60 μM with the limits of detection equal to 0.091 μM for pNP and 0.151 μM for TCP. GC/CeVO₄ electrode demonstrate 9.2 % deviation of pNP signal and 11.3 % of TCP signal deviation within 8 cycles of measurement. Interference study was held with K⁺, Mg²⁺, Sr²⁺, ascorbic acid, citric acid, urea, phenol, resorcinol each taken in 10-fold excess, while the electrode demonstrated retention of signal level not less than 75 % of initial. Application of electrode to tap water investigation had shown the 15 % deviation of pNP signal while the TCP signal stays intact. The abovementioned makes GC/CeVO₄ electrode promising for the evaluation of aromatics in wastewaters.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Harnessing the synergistic effect of CuO@Fe3O4/n-Si for high-efficiency photodiodes","authors":"","doi":"10.1016/j.jpcs.2024.112359","DOIUrl":"10.1016/j.jpcs.2024.112359","url":null,"abstract":"<div><div>High-performance photodetectors were fabricated using drop-casting method, employing pure CuO, Fe₃O₄ and CuO@Fe₃O₄ nanocomposite (NC). These devices aim to achieve enhanced responsivity (R), photosensitivity (P_s), detectivity (D∗), and external quantum efficiency (EQE). The XRD results indicate that the crystallite size of the CuO@Fe₃O₄ NC was reduced to around 20 nm, compared to 23 nm for pure CuO and 25 nm for pure Fe₃O₄. In addition, phase purity and functional groups were corroborated by Raman and FTIR analysis, supporting these findings. The bandgap energy of pure CuO and Fe₃O₄ was estimated to be around 1.25 and 1.22 eV, respectively, while the CuO@Fe₃O₄ NC exhibited a lower bandgap energy of 1.13 eV due to the interface between CuO and Fe₃O₄. Notably, the fabricated CuO@Fe₃O₄/n-Si photodiode exhibited excellent rectification properties under illumination, with an ideality factor (n) of 2.87 and a barrier height (Φ_B) of 0.83 eV. The device achieved high P_s of 773.4 %, R of 542.6 mA/W, EQE of 208.7 %, and D∗ of 2.91 × 10¹² Jones, demonstrating that the CuO@Fe₃O₄ NC is the most effective material for photodetection in this study.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Appearance of topological phase in YAs semimetal under hydrostatic pressure and epitaxial strain","authors":"","doi":"10.1016/j.jpcs.2024.112356","DOIUrl":"10.1016/j.jpcs.2024.112356","url":null,"abstract":"<div><div>By means of hybrid density functional theory, we present the evolution of the topological phase in rare earth monopnictide YAs with hydrostatic pressure and epitaxial strain. This material exists in <em>NaCl-type</em> structure at ambient conditions and shows structural phase transition into <em>CsCl-type</em> structure at 56.54 GPa hydrostatic pressure. The epitaxial strain reduces the structure into a compressed <em>tetragonal-type</em>. The thermodynamical and dynamical stability of the material is established with the calculation of enthalpy and phonon band structure within structural phase transition, respectively. The topologically trivial phase of the material is observed at ambient pressure in agreement with previous reports. This material shows topological phase transition at 24.8 GPa applied hydrostatic pressure and 10% epitaxial strain. The band inversion at the <em>X-point</em> between <em>d-Y</em> and <em>p-As</em> orbitals is verified with the help of the product of parity analysis of all the filled bands. The presence of the Dirac cone in the (001) plane and the existence of topologically non-trivial states at <span><math><mrow><mover><mi>M</mi><mo>‾</mo></mover></mrow></math></span><em>-point</em> in the Fermi arc contour also established our claim. The Z₂ indices are calculated with the help of the product of parities and a change in Z₂ indices from (0; 000) to (1; 000) is also verified with the evolution of Wannier change centers under the conditions of applied hydrostatic pressure and epitaxial strain. The time reversal and inversion symmetries are preserved throughout the study and the topological phase transition at 24.8 GPa is much lower than the structural phase transition pressure i.e., 56.54 GPa.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322354","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}