Solid State Sciences最新文献

{"title":"Na3Sc(PO4)2: Thermal behaviors, distorted β-K2SO4-type structure and dielectric properties","authors":"","doi":"10.1016/j.solidstatesciences.2024.107635","DOIUrl":"10.1016/j.solidstatesciences.2024.107635","url":null,"abstract":"<div><p>The Na₃Sc(PO₄)₂ (NSPO) compound was obtained by solid-state synthesis method and has a new type of distorted β-K₂SO₄ (arcanite) crystal structure that was refined based on powder XRD data in the space group (SG) <em>P</em>2₁/<em>c</em>, with unit cell parameters: <em>a</em> = 11.5533(1) Å, <em>b</em> = 5.31759(5) Å, <em>c</em> = 16.7650(2) Å, <em>β</em> = 97.6439(6)°. The NSPO is a metastable phase with an optimal synthesis temperature range between 1173 and 1233 K. When a mixture of Na₂CO₃, NH₄H₂PO₄ and Sc₂O₃ is annealed below this temperature range, the NaSICON-type compound and Na-polyphosphates is formed. However, annealing above T∼1245 K leads to the decomposition onset into the NaSICON-type compound (Na₃Sc₂(PO₄)₃), Na₃PO₄ and terminates at T∼1289 K. NSPO phase is dielectric with σ_bulk = 4.4 × 10⁻⁷ S/cm at 300 K. Increasing the temperature from 300 to 1000 K leads to an increase in σ_bulk by four orders (σ_bulk = 5.6 × 10⁻³ S/cm at 1000 K).</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141838690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the Pb2HgO2Cl2 structure type: Synthesis and crystal structure of a new representative, Pb2CdO2Br2, and electronic structure and chemical bonding in the whole Pb2MO2X2 (M=Cd, Hg; X=Cl, Br) family","authors":"","doi":"10.1016/j.solidstatesciences.2024.107634","DOIUrl":"10.1016/j.solidstatesciences.2024.107634","url":null,"abstract":"<div><p>The fourth representative of the Pb₂HgO₂Cl₂ structure type, a novel oxybromide with the chemical formula Pb₂CdO₂Br₂ has been prepared via solid-state route and characterized by powder and single-crystal X-ray diffraction, and Raman and EDX spectroscopy. No analogs with <em>M</em> = Zn or <em>X</em> = I have been observed as yet, though chemical interaction takes place and some new compounds are likely to be produced. The peculiarities of chemical bonding within the Pb₂<em>M</em>O₂<em>X</em>₂ family (<em>M</em> = Cd, Hg; <em>X</em> = Cl, Br) are analyzed by DFT calculations. Most likely, the main factor restricting the number of representatives for the Pb₂HgO₂Cl₂ structure type is the size ratio of <em>M</em>²⁺ and <em>X</em>⁻.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141851657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A single phased full color emitting pyrochlore type phosphor La2Y0.66Sn0.66Sb0.66O7: Bi3+, Eu3+ for white light emitting diode applications (WLEDs)","authors":"","doi":"10.1016/j.solidstatesciences.2024.107633","DOIUrl":"10.1016/j.solidstatesciences.2024.107633","url":null,"abstract":"<div><p>The phosphor converted white light emitting diodes (pc-WLEDs) are advancing rapidly in replacing the conventional fluorescent and incandescent light sources. However, the current technology of pc-WLEDs limits their large scale indoor lighting applications due to their high correlated color temperature (CCT) and poor color rendering index (CRI). In this work, a single phased full color emitting phosphor in the pyrochlore oxide system, La₂Y_0.66Sn_0.66Sb_0.66O₇: Bi³⁺, Eu³⁺ has been developed by the high temperature ceramic route. The developed phosphors are characterized by powder X-ray diffraction, luminescence and lifetime measurements. Upon near UV excitation wavelength, the singly doped phosphor, La₂Y_0.66Sn_0.66Sb_0.66O₇: Bi³⁺ show intense blue green light in the wavelength region 400–600 nm due to the characteristic transitions (³P₁ → ¹S₀) of Bi³⁺. The emission spectral analysis suggests that there exist two luminescence centers of Bi³⁺ due to occupation of different crystallographic sites in the pyrochlore lattice of La₂Y_0.66Sn_0.66Sb_0.66O₇. The deficit of red component in the emission spectra is overcome by the Eu³⁺ co-doping in the system, La₂Y_0.66Sn_0.66Sb_0.66O₇: Bi³⁺, Eu³⁺ which results in the full color emission covering the visible spectral range up to 700 nm with broad peaks along with sharp narrow characteristic peaks of Eu³⁺. The full color emission of the La₂Y_0.66Sn_0.66Sb_0.66O₇: 0.04Bi³⁺, <em>y</em>Eu³⁺ phosphors can be tuned by adjusting the suitable Eu³⁺ dopant concentration and using appropriate energy transfer from Bi³⁺ to Eu³⁺. The full color emitting phosphor, La₂Y_0.66Sn_0.66Sb_0.66O₇:0.04Bi³⁺, 0.06Eu³⁺ can be realized with the color coordinates (0.30, 0.36), and correlated color temperature (4383K). All these results demonstrate that La₂Y_0.66Sn_0.66Sb_0.66O₇:<em>x</em>Bi³⁺, <em>y</em>Eu³⁺ are potential single phased full color emitting phosphors for the development of pc-WLEDs.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770540","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the potential of Ag2S-based full-inorganic flexible thermoelectric devices for temperature sensors","authors":"","doi":"10.1016/j.solidstatesciences.2024.107632","DOIUrl":"10.1016/j.solidstatesciences.2024.107632","url":null,"abstract":"<div><p>Thermoelectric sensors, which are capable to convert temperature gradients into electrical signals, hold promise for use in wearable body-temperature monitors and self-powered electronic devices. However, traditional flexible thermoelectric devices constructed with organic materials have been hampered by their low energy conversion efficiency, largely stemming from the lack of ideal materials and optimized device geometry. In this study, we utilize state-of-the-art Ag₂S-based inorganic materials and fine-tune the geometric parameters of full-inorganic flexible thermoelectric devices through finite element simulation. Our research reveal that these geometric parameters significantly impact the output performance of the flexible thermoelectric device. With the temperature difference set up as 25 K, the optimized device demonstrates a notable performance enhancement, particularly in terms of power density, which is 84 % higher compared to the pre-optimization state. This work introduces a novel approach for enhancing the performance of full-inorganic flexible thermoelectric devices, and also delves into the potential application of this technology in the realm of respiratory monitoring, underscoring its significance and promising prospects.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and characterization of ion-exchanged Ni-Na-β”-Al2O3 and Fe-Na-β”-Al2O3 solid electrolytes for applications in liquid metals","authors":"","doi":"10.1016/j.solidstatesciences.2024.107630","DOIUrl":"10.1016/j.solidstatesciences.2024.107630","url":null,"abstract":"<div><p>Accurate determinations of the thermochemical properties for the steel alloying elements (Fe, Cr, Ni, Co and Mn) dissolved as corrosion product impurities in Pb and Pb–Bi alloy (LBE) are relevant for the development of Lead-Cooled Fast Nuclear Reactors (LFRs). Ion-selective solid electrolytes are suitable for an electrochemical characterization of the dissolved impurities. Among these, ion-exchanged Ni-β”-Al₂O₃ and Fe-β”-Al₂O₃ are promising solid electrolytes for the selective detection of Ni and Fe dissolved in HLMs. In the present works we proposed a preliminary test of liquid and vapor ion-exchanges on commercial polycrystalline Na-β”-Al₂O₃ tubes at different conditions of temperature and reaction time with NiCl₂ and FeCl₂ salts, characterizing the effects on the material microstructure. The resulting Ni-Na-β”-Al₂O₃ and Fe-Na-β”-Al₂O₃ samples were only partially replaced by nickel or iron, extremely porous, damaged by molten salt corrosion, and contaminated by residual chlorides. When tested as selective sensors in molten LBE, they failed in detecting dissolved nickel or iron. Thus, ion-exchange procedure on polycrystalline Na-β”-Al₂O₃ substrates still needs to be improved by properly combining the liquid and vapor ion-exchange with optimized reaction conditions in order to increase the sodium replacement yield. Alternatively, efforts may be focused on the preparation and application of other different nickel and iron solid electrolytes.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141732413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the multifaceted properties of zinc-doped nanocrystalline calcium chromite: A comprehensive investigation into structural, morphological, optical, and magnetic behavior","authors":"","doi":"10.1016/j.solidstatesciences.2024.107618","DOIUrl":"10.1016/j.solidstatesciences.2024.107618","url":null,"abstract":"<div><p>The production of CaCr_1−xZn_xO₃ a calcium chromite doped with zinc (0 ≤ x ≤ 0.4). The samples were prepared using the sol-gel auto-combustion process, and then we analysed their optical and dielectric characteristics, microstructure, and morphology to determine how doping with Zn affected them. The microstructural investigation verified that the samples were composed of a single phase through the use of X-ray diffraction and Fourier transform infrared spectroscopy. The crystallite size was determined using the Scherrer equation and Williamson-Hall analysis, while the lattice parameters, density, unit cell volume, bond lengths, and bond angles were all clarified from Xrd data. Both the size of crystallites and the volume of unit cells increased as the Zn level grew. The creation of uniform and regular samples was confirmed by surface morphology examination using SEM-EDX. Furthermore, optical properties revealed a decrease in the optical energy bandgap (Eg) and an increase in Urbach energy with rising Zn doping. Magnetic saturation exhibited an initial increase from x = 0.1 to 0.4 (35.4–55.7 emu/g) followed by a decrease from x = 0.3 to 0.4 (41.6–40.7 emu/g) as Zn progressively occupied A and B sites. VSM results also indicated a decrease in remanence (Mr) and coercivity (Hc) with increasing Zn concentration.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141707234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructure, optical, dielectric, and nonlinear properties of Cd1-xBi2x/3Cu3Ti4O12 ceramics","authors":"Renzhong Xue ,&nbsp;Xiaosong Liu ,&nbsp;Kun Yang ,&nbsp;Xiang Zhu ,&nbsp;Tao Li ,&nbsp;Haiyang Dai ,&nbsp;Jing Chen","doi":"10.1016/j.solidstatesciences.2024.107628","DOIUrl":"https://doi.org/10.1016/j.solidstatesciences.2024.107628","url":null,"abstract":"<div><p>Microstructure features along with optical, dielectric and nonlinear properties of Cd_1-xBi_2x/3Cu₃Ti₄O₁₂ (x = 0, 0.3, 0.6, 0.9, and 1.0) ceramics were investigated systematically. With increase in Bi³⁺ doping content, Cd_1-xBi_2x/3Cu₃Ti₄O₁₂ structure sightly distorted and eventually formed more stable configuration. Bi³⁺ doping also caused grain refinement and increased compactness of ceramics, whereas Bi-rich phase appeared at grain boundaries. Optical band gap (E_g) decreased due to increase in defect concentration. Dielectric loss (tanδ) dropped with increase in Bi³⁺ doping content while dielectric constant (ɛ′) remained high. The most optimal dielectric characteristics (the lowest tanδ of ∼0.033, giant ɛ′ of ∼10028 at 10 kHz and room temperature, the highest nonlinear coefficient (α of 4.62) and breakdown field strength (E_b of up to ∼9.23 kV/cm) were achieved at x = 0.9. Impedance spectra revealed semiconducting grains and insulating grain boundaries. Dielectric response evolution in Cd_1-xBi_2x/3Cu₃Ti₄O₁₂ ceramics was described using internal barrier layer capacitor model. Electric modulus values indicated that low-frequency relaxation originated from grain boundaries. High energy barrier of grain boundaries was beneficial for enhancement of nonlinear properties of ceramics. Thus, Bi³⁺ doping improved both dielectric and nonlinear characteristics of Cd_1-xBi_2x/3Cu₃Ti₄O₁₂ ceramics.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141582755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties","authors":"Poorva Nayak,&nbsp;Dinesh C. Gupta","doi":"10.1016/j.solidstatesciences.2024.107626","DOIUrl":"https://doi.org/10.1016/j.solidstatesciences.2024.107626","url":null,"abstract":"<div><p>Embarking on a captivating journey through the intricacies of two groundbreaking Skutterudite compounds, BaMn₄X₁₂ (X = As, Sb), employing first-principles calculations based on the Generalized Gradient Approximation (GGA) and modified Beck-Johnson approximation (mBJ) of density functional theory (DFT), has unveiled intriguing revelations. These compounds showcase exceptional stability within the ferromagnetic phase of the BaMn₄As₁₂ and BaMn₄Sb₁₂ cubic-type structure, boasting equilibrium lattice parameters of 0.933 nm for BaMn₄As₁₂ and 0.92 nm for BaMn₄Sb₁₂. The electronic properties point to their half-metallic nature, and a thorough analysis of elastic properties confirms their remarkable stability, high rigidity, anisotropy, and minimal deformation, exhibiting a ductile behavior. The magnetic properties analysis underscores the ferromagnetic state of both compounds, revealing a computed total magnetic moment of 4.76 μB for BaMn₄As₁₂ and 4.60 μB for BaMn₄Sb₁₂. Finally, our examination of the thermodynamic parameters of these compounds, conducted across temperatures ranging from 0 to 800 K and pressures from 0 to 40 GPa using the quasi-harmonic Debye model, underscores their immense potential for diverse applications. These findings inspire excitement, showcasing the promising avenues for the utilization of BaMn₄X₁₂ (X = As, Sb) compounds in various fields, including materials science, engineering, and technology. Additionally, the fundamental application of semi-classical Boltzmann theory has been incorporated into the advanced framework of BoltzTraP to investigate its transport coefficients. Hence, the general inclination of these specific compounds may support their potential for various applications in sustainable thermoelectrics, spintronics features, and more.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141606542","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, electronic, magnetic, and thermoelectric properties of half Heusler alloys ZrCo1-XFeXSb (X = 0, 0.25, 0.5, 0.75, 1): A DFT study","authors":"R. Meenakshi ,&nbsp;R. Aram Senthil Srinivasan ,&nbsp;A. Amudhavalli ,&nbsp;K. Iyakutti ,&nbsp;Y. Kawazoe ,&nbsp;R. Rajeswara Palanichamy","doi":"10.1016/j.solidstatesciences.2024.107627","DOIUrl":"https://doi.org/10.1016/j.solidstatesciences.2024.107627","url":null,"abstract":"<div><p>The structural, electronic, magnetic, and thermoelectric properties of half-Heusler alloys ZrCo_1-XFe_XSb (X = 0, 0.25, 0.5, 0.75, 1) are investigated using the density functional theory. It is evident that ZrCoSbis a non-magnetic semiconductor. This study investigates the influence of substituting Fe for Co on the electronic structure and magnetic characteristics of ZrCoSb. The alloys transform into half-metallic ferromagnets as Fe substitutes Co. The indirect band gap of the ZrCo_1-XFe_XSb alloys decreases with increasing Fe content. The phonon dispersion curve is studied to determine the structural stability. The calculated values for the elastic constant for each composition satisfy the criteria for mechanical stability. To analyse its thermoelectric properties, the semi-classical Boltzmann transport theory is used to determine the Seebeck coefficients, electrical and thermal conductivities, and power factor as a function of temperature.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141582720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Features of electrical transport and H/D isotope effects in the proton-conducting electrolyte BaCe0.7Zr0.1Y0.1Yb0.1O3-δ","authors":"E.P. Antonova ,&nbsp;E.V. Gordeev ,&nbsp;K.A. Fedorova","doi":"10.1016/j.solidstatesciences.2024.107625","DOIUrl":"https://doi.org/10.1016/j.solidstatesciences.2024.107625","url":null,"abstract":"<div><p>The electrical properties of the proton-conducting electrolyte BaCe_0.7Zr_0.1Y_0.1Yb_0.1O_3-δ were studied using the 4-probe direct current (DC) method depending on temperature and oxygen partial pressure in the atmospheres, humidified with H₂O and D₂O. Ionic and electron hole contributions to the electrical conductivity were determined, and the transport numbers of charge carriers were calculated. It is shown that in air conditions BaCe_0.7Zr_0.1Y_0.1Yb_0.1O_3-δ is a mixed ion-electron hole conductor. The contribution of electron hole conductivity decreases with the decrease of temperature and oxygen partial pressure. A significant isotope H/D effect in the electrical conductivity is observed for all investigated conditions expressed in the decrease in conductivity in D₂O-containing atmospheres with the increase of activation energy values. Replacing H₂O with D₂O leads to decrease in the ion transport numbers and ionic conductivity values, while the electron hole conductivity remains almost the same.</p></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141582721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}