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Growth mechanism and SERS effect of Ag nanowire arrays prepared by solid-state ionics method 固态离子法制备的银纳米线阵列的生长机理和 SERS 效应
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-10-09 DOI: 10.1016/j.solidstatesciences.2024.107718
{"title":"Growth mechanism and SERS effect of Ag nanowire arrays prepared by solid-state ionics method","authors":"","doi":"10.1016/j.solidstatesciences.2024.107718","DOIUrl":"10.1016/j.solidstatesciences.2024.107718","url":null,"abstract":"<div><div>Solid-state ionic method has attracted more and more attention due to its simple operation and controllable preparation, but its growth mechanism is still uncertain. In this work, Ag nanowire (Ag NW) arrays prepared by solid-state ionics method at 5 μA impressed currents using fast ionic conductor RbAg<sub>4</sub>I<sub>5</sub> films and different metal electrodes were reported. The conduction mode of Ag<sup>+</sup> in RbAg<sub>4</sub>I<sub>5</sub> films, the growth mechanism of Ag NW arrays prepared by solid-state ionics method and the effect of microscopic morphology on surface-enhance Raman scattering (SERS) performance were investigated. The results show that Ag nanoparticles (Ag NPs) with diameters from 40 nm to 70 nm were attached to the surface of Ag NW arrays with diameters of 80–150 nm prepared with different metal electrodes, which lead to Ag NW arrays have high surface roughness. The conduction velocity and stability of Ag<sup>+</sup> in RbAg<sub>4</sub>I<sub>5</sub> films are closely related to the morphology of Ag NW arrays. The irregular electrode interface and apical growth advantage resulted in the fractal dimension of Ag NW arrays prepared with Ag electrodes is 1.69 due to macroscopic dendritic structure. Ag NW arrays have excellent SERS performance due to the many Ag NPs attached to the surface of the closely aligned Ag NWs, the limit of detection (LOD) for Basic Fuchsin (BF) and Crystal Violet (CV) detected by Ag NW arrays SERS substrates prepared with Ag electrodes are as low as 10<sup>−11</sup>and 10<sup>−14</sup>mol/L, respectively. This paper provides a reference for the preparation method of metal nanostructures, Ag NW arrays have good potential for application in the field of trace analysis.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424666","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}
引用次数: 0
La2O2MQ2 phases: Stability and synthetic challenges La2O2MQ2 相:稳定性与合成挑战
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-10-09 DOI: 10.1016/j.solidstatesciences.2024.107719
{"title":"La2O2MQ2 phases: Stability and synthetic challenges","authors":"","doi":"10.1016/j.solidstatesciences.2024.107719","DOIUrl":"10.1016/j.solidstatesciences.2024.107719","url":null,"abstract":"<div><div>Oxychalcogenides containing transition metal or p block cations have potential for thermoelectric, photocatalytic and magnetic applications but the synthetic pathways to these quaternary phases are not fully understood. This presents a challenge to the design and preparation of new functional materials. Our combined experimental and computational study of La<sub>2</sub>O<sub>2</sub><em>MQ</em><sub>2</sub> (<em>M</em> = +2 cation; <em>Q</em> = sulfide, selenide anion) systems explores the thermodynamic constraints on synthesis and highlights the subtle balance in stabilities of phases formed via competing reaction pathways.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A novel metal-free nanomaterial P-CN/BC/NCDs preparation and its performance of photocatalytic degradation 一种新型无金属纳米材料 P-CN/BC/NCDs 的制备及其光催化降解性能
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-10-05 DOI: 10.1016/j.solidstatesciences.2024.107717
{"title":"A novel metal-free nanomaterial P-CN/BC/NCDs preparation and its performance of photocatalytic degradation","authors":"","doi":"10.1016/j.solidstatesciences.2024.107717","DOIUrl":"10.1016/j.solidstatesciences.2024.107717","url":null,"abstract":"<div><div>The development of photocatalysts with high charge separation and migration efficiencies for environmental remediation using sunlight had been a research priority. In this study, a ternary composite photocatalyst, P-CN/BC/NCDs, was successfully synthesized by thermal condensation and hydrothermal methods, incorporating graphitic carbon nitride (P-CN), biochar (BC), and nitrogen-doped carbon quantum dots (NCDs). Alizarin red S (ARS) was selected as the model pollutant to evaluate the photocatalytic degradation performance. P-CN/BC/NCDs exhibited enhanced photocatalytic degradation performance under visible light irradiation, with a 4.5-fold improvement compared to P-CN alone. The optimally NCDs-loaded P-CN/BC nanocomposites exhibited high visible light absorption and high specific surface area. The increased photocatalytic activity was further confirmed by the increase in photocurrent intensity and the decrease in fluorescence intensity and resistance. XPS and FT-IR tests showed that NCDs, as co-catalysts of P-CN/BC, effectively promoted charge separation through ether bonds and electrostatic interactions. It was experimentally verified by free radical trapping experiments and EPR tests that •O<sub>2</sub><sup>−</sup> was the primary active species in the photocatalytic process, while •OH served as an auxiliary site during the degradation process. Cyclic experiments demonstrated high reusability and excellent stability, with an activity exceeding 93.8 %. Decomposition intermediates and reaction pathways were identified by liquid-quality analysis. Photocatalyst pervasiveness was evaluated by using different pollutants including methyl orange (MO), rhodamine B (Rh B) under similar conditions. This design concept of functional synergistic modification of P-CN materials holds promise for application in various fields.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424665","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}
引用次数: 0
Effects of heteroatom-doped hierarchical porous carbon on hydrogen storage properties of MgH2 掺杂杂原子的分层多孔碳对 MgH2 储氢性能的影响
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-10-05 DOI: 10.1016/j.solidstatesciences.2024.107716
{"title":"Effects of heteroatom-doped hierarchical porous carbon on hydrogen storage properties of MgH2","authors":"","doi":"10.1016/j.solidstatesciences.2024.107716","DOIUrl":"10.1016/j.solidstatesciences.2024.107716","url":null,"abstract":"<div><div>In this paper, the nitrogen doped (N-HPC), nitrogen and phosphorus co-doped hierarchical porous carbon (NP-HPC) are prepared by cross-linking phytic acid and poly pyrrole/aniline precursor, respectively. They are mixed with MgH<sub>2</sub> by high-energy ball milling, and then their effects and mechanisms on the hydrogen absorption and desorption properties of MgH<sub>2</sub> are investigated. Meanwhile, the hydrogen storage properties of MgH<sub>2</sub> added with graphite (G) are also compared. The results show that the additions of NP-HPC, N-HPC, and G all exhibit the catalytic effect on the hydrogen absorption and desorption of MgH<sub>2</sub>. As for the hydrogen desorption, the catalytic effect is enhanced in the order of N-HPC, G and NP-HPC. Compared with pure MgH<sub>2</sub>, the hydrogen desorption temperature is reduced by 65.3 °C, 79.6 °C and 91.1 °C, respectively. Among them, the MgH<sub>2</sub> + NP-HPC system can release 5.17 wt% hydrogen at 300 °C within 30 min. First-principles calculations reveal that the P-doped and vacancy-containing carbon materials significantly reduce the H<sub>2</sub> recombination barrier from the surface of MgH<sub>2</sub> and distort the atomic structure of near-surface layer of MgH<sub>2</sub>, which in turn weakens the Mg-H bond strength. This may be the intrinsic reason for the excellent catalytic effect of NP-HPC and vacancy-containing G on the hydrogen desorption performance of MgH<sub>2</sub>.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424667","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}
引用次数: 0
Influence of gadolinium doping on structural, optical, and magnetic properties of CuS nanostructures 钆掺杂对 CuS 纳米结构的结构、光学和磁学特性的影响
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-30 DOI: 10.1016/j.solidstatesciences.2024.107714
{"title":"Influence of gadolinium doping on structural, optical, and magnetic properties of CuS nanostructures","authors":"","doi":"10.1016/j.solidstatesciences.2024.107714","DOIUrl":"10.1016/j.solidstatesciences.2024.107714","url":null,"abstract":"<div><div>To examine the effect of rare earth ions on CuS nanostructures, a series of Gadolinium-doped copper sulphide (Cu<sub>1-x</sub>Gd<sub>x</sub>S) nanostructures were synthesized through the hydrothermal method. These nanostructures were prepared at x = 0, 1, 3, 5, and 7 at. % concentrations. The prepared samples’ structural, optical, and magnetic characteristics were investigated. Powder X-ray diffraction and Raman analysis were performed to examine the structural analysis of the samples and confirm the existence of a covellite phase hexagonal structure. XPS analysis was conducted to study the valence states. Observations of the surface morphology study from FESEM reveal the formation of flower-shaped structures resembling nanospheres, while at lower magnification nanoflakes were observed. Optical reflectance spectra were recorded using UV–Vis spectroscopy, which showed the increase in bandgap as the concentration of Gd rises. The fluorescence spectrophotometer was utilized for the analysis of room-temperature photoluminescence. The prepared samples showed significant emission peaks at 435 nm. Fluorescence lifetime studies were carried out to confirm the fluorescence decay of CuS nanostructures doped with Gd. Magnetic measurements revealed that prepared samples exhibit an unexpected superparamagnetic nature at room temperature.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424663","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}
引用次数: 0
Photoluminescence and thermally stimulated luminescence properties of Sr3Y(PO4)3 single crystals doped with dy 掺杂镝的 Sr3Y(PO4)3 单晶的光致发光和热激发发光特性
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-30 DOI: 10.1016/j.solidstatesciences.2024.107715
{"title":"Photoluminescence and thermally stimulated luminescence properties of Sr3Y(PO4)3 single crystals doped with dy","authors":"","doi":"10.1016/j.solidstatesciences.2024.107715","DOIUrl":"10.1016/j.solidstatesciences.2024.107715","url":null,"abstract":"<div><div>Sr<sub>3</sub>Y(PO<sub>4</sub>)<sub>3</sub> (SYPO) is recognized as a highly promising material for dosimetry applications, owing to its dosimetric properties. In this work, we synthesized the SYPO single crystals doped with 0.1, 0.5, 1, and 5 % Dy using the floating zone furnace to evaluate the photoluminescence and thermally stimulated luminescence (TSL) characteristics. All the SYPO single crystals doped with Dy exhibited emission peaks at 480, 580, 670, and 760 nm in PL and TSL spectra. These emission peaks were typical for the 4f–4f transitions of Dy<sup>3+</sup> ions. The SYPO single crystal doped with 0.1 % Dy displayed a glow peak in the TSL glow curve at 70 °C. The SYPO single crystals doped with 0.5, 1, and 5 % Dy showed two glow peaks at approximately 70 and 110 °C. The SYPO single crystal doped with 0.5 % Dy exhibited the highest TSL intensity with a lower detection limit of 0.1 mGy. The SYPO single crystal doped with 0.5 % Dy showed a spatial resolution of 50.0 μm after X-ray irradiation of 1Gy.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424664","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}
引用次数: 0
Thermal expansion in Prussian Blue analogs M3[Cr(CN)6]2.nH2O (M = Mn, Fe, Co, Ni) 普鲁士蓝类似物 M3[Cr(CN)6]2.nH2O(M = Mn、Fe、Co、Ni)的热膨胀率
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-26 DOI: 10.1016/j.solidstatesciences.2024.107712
{"title":"Thermal expansion in Prussian Blue analogs M3[Cr(CN)6]2.nH2O (M = Mn, Fe, Co, Ni)","authors":"","doi":"10.1016/j.solidstatesciences.2024.107712","DOIUrl":"10.1016/j.solidstatesciences.2024.107712","url":null,"abstract":"<div><div>Thermal expansion in Prussian Blue Analogs (PBAs) M<sub>3</sub>[Cr(CN)<sub>6</sub>]<sub>2</sub>.nH<sub>2</sub>O (M = Mn, Fe, Co, Ni; n = 10–16) was studied using powder X-ray diffraction (XRD) as a function of temperature in the range 123–298 K. Standard chemical precipitation was used to prepare the materials and they were characterized using standard characterization techniques XRD, X-ray fluorescence (XRF), thermogravimetric analysis (TGA) and Fourier transform infrared (FTIR) spectroscopy. All materials were found to crystallize in the cubic structure with space group <span><math><mrow><mi>F</mi><mi>m</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span>. Strong compositional dependence of thermal expansion is found in this series of PBAs. While Mn<sub>3</sub>[Cr(CN)<sub>6</sub>]<sub>2</sub>.12H<sub>2</sub>O and Ni<sub>3</sub>[Cr(CN)<sub>6</sub>]<sub>2</sub>.16H<sub>2</sub>O show positive thermal expansion (PTE) behavior the other two PBAs, Fe<sub>3</sub>[Cr(CN)<sub>6</sub>]<sub>2</sub>.10H<sub>2</sub>O and Co<sub>3</sub>[Cr(CN)<sub>6</sub>]<sub>2</sub>.14H<sub>2</sub>O, show strong negative thermal expansion (NTE) behavior with as large coefficient of thermal expansion (CTE) as −19.7 x 10<sup>−6</sup> K<sup>−1</sup> (for M = Fe) in the temperature range 123–223 K. For the PBAs showing NTE, the magnitude of NTE coefficients can be correlated with the trends for M cation size and cell (or lattice) parameter.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357045","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}
引用次数: 0
Synthesis of nanosized phases with a garnet structure using supercritical СО2 fluid 利用超临界СО2流体合成具有石榴石结构的纳米相
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-26 DOI: 10.1016/j.solidstatesciences.2024.107710
{"title":"Synthesis of nanosized phases with a garnet structure using supercritical СО2 fluid","authors":"","doi":"10.1016/j.solidstatesciences.2024.107710","DOIUrl":"10.1016/j.solidstatesciences.2024.107710","url":null,"abstract":"<div><div>A method was developed for the production of nanosized complex oxides and oxysulfides. The first stage uses supercritical СО<sub>2</sub> fluid (SAS – supercritical antisolvent method). This approach makes it possible to obtain precursor-free complex oxides in a narrow nanoscale range. Nanosized rare-earth iron garnets with the general formula R<sub>3</sub>Fe<sub>5</sub>O<sub>12</sub>, where R is a rare earth element, were obtained and studied by physicochemical methods. The resulting samples have a size of less than 100 nm, exhibit ferromagnetic ordering, and can be used as soft magnetic materials. The multi-stage method for the preparation of complex oxysulfides was not previously demonstrated anywhere in the literature. The method involves three stages. At the first stage, a nanosized X-ray amorphous solid solution of the original salts is obtained using the SAS method. Then a nanosized X-ray amorphous component – the oxide phase – is obtained by annealing in a furnace. After this, the resulting oxide phase is mixed with the disulfide of a transition element (Nb, Mo), and high-temperature annealing is performed in an evacuated quartz ampoule. As a result, compact and nanosized phases of the composition Eu<sub>3</sub>Fe<sub>5-3/2x</sub>Mo<sub>x</sub>□<sub>1/2x</sub>O<sub>12-2x</sub>S<sub>2x</sub> and Eu<sub>3</sub>Fe<sub>5-3/2x</sub>Nb<sub>x</sub>□<sub>1/2x</sub>O<sub>12-2x</sub>S<sub>2x</sub>, where x = 0.15, were obtained for the first time. The introduction of the sulfide component, namely NbS<sub>2</sub>, into the garnet structure increases its magnetic parameters by the factor of 1.5.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357044","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}
引用次数: 0
Research on electrical conductive properties of thulium-doped calcium zirconate solid electrolyte 掺铥锆酸钙固体电解质的导电特性研究
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-25 DOI: 10.1016/j.solidstatesciences.2024.107713
{"title":"Research on electrical conductive properties of thulium-doped calcium zirconate solid electrolyte","authors":"","doi":"10.1016/j.solidstatesciences.2024.107713","DOIUrl":"10.1016/j.solidstatesciences.2024.107713","url":null,"abstract":"<div><div>To further investigate the electrochemical performance of Tm doped CaZrO<sub>3</sub> electrolyte, the CaZr<sub>1<em>−x</em></sub>Tm<sub><em>x</em></sub>O<sub>3<em>−α</em></sub> (<em>x</em> = 0, 0.025, 0.05, 0.075 and 0.1) solid electrolyte specimens were prepared by high temperature solid state method. The phase structure and microstructure of the electrolyte samples were analyzed by Raman spectrum, XRD and SEM. The electrical conductivity of the specimen was measured at the temperature of 673∼1373K in hydrogen-rich and oxygen-rich atmosphere by the two-terminal AC impedance spectroscopy method. The H/D isotope effect of the specimen at different temperature was tested to confirm the dominant conducting carrier in predetermined temperature and atmosphere. It is found that proton is the dominant charge carrier both in oxygen-rich and hydrogen-rich atmosphere at the lower temperature below 1073 K. However, at higher temperature above 1073K, the predominant charge carrier seems to be oxygen ion vacancy in hydrogen-rich, whereas to be electron hole in oxygen-rich atmosphere, based on the analysis of the atmospheric dependence of the electrical conductivity. Moreover, partial conductivities of conducting species, the active doping amount of Tm and the standard Gibbs free energy changes for interstitial proton production by dissolution of water and hydrogen in Tm doped electrolyte were estimated based on crystal defect chemistry theory.</div></div>","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326607","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}
引用次数: 0
Computational advances for energy conversion: Unleashing the potential of thermoelectric materials 能源转换的计算进展:释放热电材料的潜力
IF 3.4 3区 化学
Solid State Sciences Pub Date : 2024-09-25 DOI: 10.1016/j.solidstatesciences.2024.107707
{"title":"Computational advances for energy conversion: Unleashing the potential of thermoelectric materials","authors":"","doi":"10.1016/j.solidstatesciences.2024.107707","DOIUrl":"10.1016/j.solidstatesciences.2024.107707","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Thermoelectric (TE) materials have lately attracted a lot of attention and sparked a flurry of research because of their potential for energy conversion and broad spectrum of applications, including waste heat recovery, thermocouples, sensors, and refrigeration. Additionally, they could potentially be able to offer extremely effective and eco-friendly methods for energy production and harvesting, which might aid in addressing the world's energy concerns. Concerning the advancement in condensed matter physics, although a plethora of research has been devoted to identifying suitable TE materials over the years, there is still scope for the exploration of new materials. This review article strives to project extensive progress in the field of thermoelectricity, commencing with a discussion on various classes of TE materials scrutinized based on TE coefficients such as thermopower, power factor, and thermal conductivity computed within the framework of DFT, combined with an in-depth look at the computational techniques used. A wide range of prospective TE material classes, including chalcogenides, pnictides, oxides, perovskites, transition metal dichalcogenides (TMD), and a few more, are meticulously addressed, stressing the unique characteristics of each class in separate sections and subsections. SrAgChF (Ch = S, Se, Te), with its superlattice structure, boasts high thermopower for both carriers, making it ideal for power generation. Similarly, ThOCh (Ch = S, Se, Te) and NbX&lt;sub&gt;2&lt;/sub&gt;Y&lt;sub&gt;2&lt;/sub&gt; (X = S, Se, Y = Cl, Br, I) chalcogen materials exhibit significant thermoelectric properties in both bulk and monolayer forms. Fe&lt;sub&gt;2&lt;/sub&gt;GeCh&lt;sub&gt;4&lt;/sub&gt; (Ch = S, Se, Te) demonstrates exceptional anisotropic TE characteristics, advantageous for device applications. Structurally resembling chalcopyrites, Zn-based pnictides show high efficiency, validated by the analysis of power factor scaled by temperature and relaxation time (&lt;em&gt;S&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;σT&lt;/em&gt;/&lt;em&gt;τ&lt;/em&gt;: where S is thermopower, &lt;em&gt;σ&lt;/em&gt; is electrical conductivity, &lt;em&gt;S&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;σ&lt;/em&gt; is power factor, T is temperature and &lt;em&gt;τ&lt;/em&gt; is the relaxation time). Moreover, CaLiPn (Pn = As, Sb, Bi) emerges as more favorable for TE applications than SrLiAs, displaying low lattice thermal conductivity. Among transition metal dichalcogenides (TMDs), OsX&lt;sub&gt;2&lt;/sub&gt; (S, Se, Te) exhibits high thermopower, while FeS&lt;sub&gt;2&lt;/sub&gt; displays remarkable thermoelectric properties in both marcasite and pyrite structural phases. In exploring 2D materials akin to graphene, ReS&lt;sub&gt;2&lt;/sub&gt;'s TE properties have been scrutinized across various forms, showcasing significant potential, especially when tailored for flexibility. Compounds like CaSrX (X = Si, Ge, Sn, Pb) and ZnGeSb&lt;sub&gt;2&lt;/sub&gt; exhibit notable TE features, indicating avenues for strain-engineered modulation of TE properties. Lattice dynamics play a pivotal role in TE efficiency, driving investigations into phonon dispersio","PeriodicalId":432,"journal":{"name":"Solid State Sciences","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357046","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}
引用次数: 0
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