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Aiming at exploring whether the Janus structure is beneficial to improving the thermoelectric (TE) performance, we systematically study the TE properties of the α -Se-monolayer-based Janus structures including α - SSe 2 and α - TeSe 2 monolayers. In comparison with the semiconducting α -Se monolayer, the Janus α - SSe 2 and α - TeSe 2 monolayers are still kept to be indirect semiconductors but with suppressed energy bandgaps. Moreover, the phononic thermal conductance will be suppressed with other parameters like Seebeck coefficients, electrical conductances, and electronic thermal conductances being changed correspondingly. The TE figures of merit Z T s of the Janus α - SSe 2 and α - TeSe 2 monolayers are always greater than that of the α -Se monolayer, indicating that the Janus structure should be a potential scheme used to improve the TE performance of materials. [ABSTRACT FROM AUTHOR]

Janus monolayers, a novel class of two-dimensional materials, have attracted significant interest owing to their asymmetric atomic arrangement. In this work, we systematically investigate the thermoelectric properties of Janus BiXI (X = S and Se) monolayers, using first-principles calculations and semiclassical Boltzmann transport theory. These dynamically stable BiSI and BiSeI monolayers exhibit indirect bandgaps of 0.870 and 0.797 eV, respectively, when accounting for the spin–orbit coupling effects. The Janus BiSeI monolayer exhibits a lower lattice thermal conductivity of 0.168 W/mK at 300 K, attributed to the increased phonon-scattering channels and enhanced anharmonicity introduced by the heavier Se atom. Furthermore, the Janus BiSeI monolayer demonstrates a superior Seebeck coefficient and high electrical conductivity, resulting in a significantly enhanced power factor. Consequently, the Janus BiSeI monolayer exhibits a higher figure of merit (ZT) value, with 0.895 at 300 K and 2.466 at 700 K, compared to the Janus BiSI monolayer, which has ZT values of 0.158 at 300 K and 0.591 at 700 K. These findings establish the Janus BiSeI monolayer as an excellent candidate for thermoelectric conversion applications. The understanding may have broader implications for the exploration of 2D thermoelectric materials. [ABSTRACT FROM AUTHOR]

CrN-based alloy thin films are of interest as thermoelectric materials for energy harvesting. Ab initio calculations show that dilute alloying of CrN with 3 at. % W substituting Cr induce flat electronic bands and push the Fermi level EF into the conduction band while retaining dispersive Cr 3d bands. These features are conducive for both high electrical conductivity σ and high Seebeck coefficient α and, hence, a high thermoelectric power factor α2σ. To investigate this possibility, epitaxial CrWxNz films were grown on c-sapphire by dc-magnetron sputtering. However, even films with the lowest W content (x = 0.03) in our study contained metallic h-Cr2N, which is not conducive for a high α. Nevertheless, the films exhibit a sizeable power factor of α2σ ∼ 4.7 × 10−4 W m−1 K−2 due to high σ ∼ 700 S cm−1, and a moderate α ∼ − 25 μV/K. Increasing h-Cr2N fractions in the 0.03 < x ≤ 0.19 range monotonically increases σ, but severely diminishes α leading to two orders of magnitude decrease in α2σ. This trend continues with x > 0.19 due to W precipitation. These findings indicate that dilute W additions below its solubility limit in CrN are important for realizing a high thermoelectric power factor in CrWxNz films. [ABSTRACT FROM AUTHOR]

Graph neural networks (GNNs) have evolved many variants for predicting the properties of crystal materials. While most networks within this family focus on improving model structures, the significance of atomistic features has not received adequate attention. In this study, we constructed an atomistic line GNN model using compositionally restricted atomistic representations which are more elaborate set of descriptors compared to previous GNN models, and employing unit graph representations that account for all symmetries. The developed model, named as CraLiGNN, outperforms previous representative GNN models in predicting the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity that are recorded in a widely used thermoelectric properties database, confirming the importance of atomistic representations. The CraLiGNN model allows optional inclusion of additional features. The supplement of bandgap significantly enhances the model performance, for example, more than 35% reduction of mean absolute error in the case of 600 K and 10 19 cm − 3 concentration. We applied CraLiGNN to predict the unrecorded thermoelectric transport properties of 14 half-Heusler and 52 perovskite compounds, and compared the results with first-principles calculations, showing that the model has extrapolation ability to identify the thermoelectric potential of materials. [ABSTRACT FROM AUTHOR]

We attempted to deposit a platinum (Pt) layer onto a tungsten trioxide (WO3) thin film (Pt/WO3). The Pt layer deposited on WO3 was oxidized by calcining Pt/WO3 in air to form PtOx/WO3. An n-type anomalous photo-thermoelectric (photo-TE) effect was confirmed for Pt/WO3 and Pt/HyWO3−x. HyWO3−x is a protonated WO3 after the gaschromic (GC) reaction of WO3 in Pt/WO3. The anomalous photo-TE effect was that both the electrical conductivity (σphoto) and the absolute value of the Seebeck coefficient (Sphoto) increased under UV light or visible light irradiation. After stopping the irradiation, σphoto and Sphoto decreased. In contrast, an n-type normal photo-TE effect was observed for PtOx/HyWO3−x after the GC reaction of PtOx/WO3, in which σphoto increased and the absolute value of Sphoto decreased under ultraviolet (UV) light irradiation, and vice versa after stopping the irradiation. These findings indicate that Pt was responsible for the anomalous photo-TE effect due to the electron accumulation capability of Pt, to which electrons were transferred from the conduction band of HyWO3−x. In contrast, electrons could not energetically transfer from HyWO3−x to PtO2, which existed in PtOx particles at the surface. Therefore, PtOx/HyWO3−x behaved similar to sole HyWO3−x, indicating the normal photo-TE effect. [ABSTRACT FROM AUTHOR]

Magnons are quasiparticles of spin waves, carrying both thermal energy and spin information. Controlling magnon transport processes is critical for developing innovative magnonic devices used in data processing and thermal management applications in microelectronics. The spin ladder compound S r 14 C u 24 O 41 with large magnon thermal conductivity offers a valuable platform for investigating magnon transport. However, there are limited studies on enhancing its magnon thermal conductivity. Herein, we report the modification of magnon thermal transport through partial substitution of strontium with yttrium (Y) in both polycrystalline and single crystalline S r 14 − x Y x C u 24 O 41. At room temperature, the lightly Y-doped polycrystalline sample exhibits 430% enhancement in thermal conductivity compared to the undoped sample. This large enhancement can be attributed to reduced magnon-hole scattering, as confirmed by the Seebeck coefficient measurement. Further increasing the doping level results in negligible change and eventually suppression of magnon thermal transport due to increased magnon-defect and magnon-hole scattering. By minimizing defect and boundary scattering, the single crystal sample with x = 2 demonstrates a further enhanced room-temperature magnon thermal conductivity of 19 W m − 1 K − 1 , which is more than ten times larger than that of the undoped polycrystalline material. This study reveals the interplay between magnon-hole scattering and magnon-defect scattering in modifying magnon thermal transport, providing valuable insights into the control of magnon transport properties in magnetic materials. [ABSTRACT FROM AUTHOR]

2D Janus Rashba semiconductors, which break both the mirror symmetry in the crystal structure and the spin degeneracy in the energy band, provide a promising platform to optimize thermoelectric performance. Herein, we use first-principles and Boltzmann transport theory to investigate the electron and phonon transport properties for Janus semiconductors of monolayer Si2AsSb and Si2SbBi. The strong Rashba spin-splitting is found in both Janus monolayers especially for Si2SbBi, which decreases the bandgaps and makes the valence bands more dispersive, resulting in decreased p-type Seebeck coefficient and increased p-type electrical conductivity. The lattice thermal conductivities of both monolayers are not low due to the weak phonon anharmonicity, strong chemical bonding, and long phonon relaxation time. The low lattice thermal conductivity of Si2SbBi than Si2AsSb mainly originates from the low phonon group velocity. Both monolayers exhibit better thermoelectric performance in n-type than in p-type. The competition among Seebeck coefficient, electrical conductivity, and electronic thermal conductivity makes the difference of optimal thermoelectric figure of merits in n-type without and with Rashba spin–orbit coupling slight for Si2AsSb, but it is significant for Si2SbBi. Within Rashba spin–orbit coupling, the optimal figure of merits at 700 K reach 0.65 and 0.59 for Si2AsSb and Si2SbBi, respectively, which indicate the potential thermoelectric applications, and will stimulate the broad study on thermoelectric properties of 2D Janus Rashba semiconductors. [ABSTRACT FROM AUTHOR]

Magnons are quasiparticles of spin waves, carrying both thermal energy and spin information. Controlling magnon transport processes is critical for developing innovative magnonic devices used in data processing and thermal management applications in microelectronics. The spin ladder compound S r 14 C u 24 O 41 with large magnon thermal conductivity offers a valuable platform for investigating magnon transport. However, there are limited studies on enhancing its magnon thermal conductivity. Herein, we report the modification of magnon thermal transport through partial substitution of strontium with yttrium (Y) in both polycrystalline and single crystalline S r 14 − x Y x C u 24 O 41. At room temperature, the lightly Y-doped polycrystalline sample exhibits 430% enhancement in thermal conductivity compared to the undoped sample. This large enhancement can be attributed to reduced magnon-hole scattering, as confirmed by the Seebeck coefficient measurement. Further increasing the doping level results in negligible change and eventually suppression of magnon thermal transport due to increased magnon-defect and magnon-hole scattering. By minimizing defect and boundary scattering, the single crystal sample with x = 2 demonstrates a further enhanced room-temperature magnon thermal conductivity of 19 W m − 1 K − 1 , which is more than ten times larger than that of the undoped polycrystalline material. This study reveals the interplay between magnon-hole scattering and magnon-defect scattering in modifying magnon thermal transport, providing valuable insights into the control of magnon transport properties in magnetic materials. [ABSTRACT FROM AUTHOR]

This work presents the excess noise and thermoelectric (Seebeck) measurements on polycrystalline vanadium dioxide (VO2) thin films. Noise spectral power density (SPD) of current fluctuations in the semiconducting (SC) phase had a typical flicker noise (f−γ) characteristic with an average slope parameter γ of 1.13. Normalized SPD (Sn) values obtained in the SC-phase indicate that the noise originates in the bulk of the film. On the contrary, in the metallic (M)-phase, γ values were greater than unity, and the observed Sn values indicated that the origin of the noise is most likely from the contacts or surface rather than the bulk. A general decrease was observed in Sn by a factor of 4–5 from the SC- to M-phase. Moreover, Sn in the SC-phase showed no temperature dependence. An interpretation based on the number of charge carrier fluctuations in Hooge's model led to an unrealistically high Hooge parameter and had to be ruled out. We propose that the fluctuations are related to the mobility fluctuations of carriers arising primarily from grain-boundary scattering which explains the observed characteristics well. The Seebeck coefficients (S) obtained under both heating and cooling schedules showed the n-type nature of magnetron-sputtered VO2 films in the SC-phase. Differently, in the M-phase, the S value was positive. The S values obtained from the cooling schedule signified the low percolation threshold of the metal-to-insulator transition already demonstrated for VO2 thin films grown on r-cut sapphire using the Efros–Shklovskii percolation model. [ABSTRACT FROM AUTHOR]

This study aimed to determine various thermoelectric properties, including the dimensionless figure of merit (zT0), resistivity (ρTE), thermal conductivity (κTE), and Seebeck coefficient (S), using a combination of 3ω and time-domain impedance spectroscopy (TDIS) methods for a thermoelectric module at absolute temperature (T0). The effective dimensionless figure of merit (zT0,eff), influenced by heat leakage through attached lead wires, was quantitatively and qualitatively assessed based on the TDIS method. The results demonstrated that zT0,eff/zT0 can be expressed as the ratio between the thermal conductance of the attached thermoelectric element and the lead wire. Thus, by considering heat leakage through the lead wire, the TDIS method can estimate not only zT0 and ρTE but also κTE and S after measuring the lead wire's thermal conductivity using the 3ω method. The study utilized a commercial Π-shaped bismuth-telluride-based thermoelectric module and derived representative values for its elements. zT0, ρTE, κTE, and |S| at 300 K were 0.871, 10.15 μΩ m, 1.71 W/mK, and 224 μV/K, respectively, consistent with previous reports on representative bismuth-telluride-based materials. In conclusion, the combination of the 3ω and TDIS methods is useful for determining all thermoelectric properties, considering heat leakage through attached lead wires. [ABSTRACT FROM AUTHOR]

Different from the extensive experimental investigations into the thermoelectric (TE) properties of the bulk IV–VI compounds, less attention has been paid to the TE properties of the monolayer IV–VI compounds. Here, we consider the TE transport properties including the Seebeck coefficient, electronic conductance, thermal conductance, power factor, and figure of merit Z T of the undoped and Bi-doped GeS monolayers. Our results show that for both the undoped and Bi-doped monolayers the anisotropy is widely observed in all their TE properties, and the maximum Z T at a certain temperature along the armchair direction is much greater than that along the zigzag direction. Moreover, Bi doping can lead to an increase of the maximum Z T , and there are more Z T peaks appearing near the zero chemical potential. This indicates that the Bi-doped GeS monolayer can work as a TE material at a lower bias voltage, and especially along the armchair direction it can work at zero bias voltage, which obviously strengthens the reliability of the TE devices. As the temperature increases, the maximum Z T will be uniformally increased along the armchair and zigzag directions for both the undoped and Bi-doped GeS monolayers. In the temperature scope from 300 to 800 K, the maximum Z T along the armchair direction of the Bi-doped GeS monolayer will increase from 3.39 to 4.85, which indicates that this Bi-doped GeS monolayer is a promising TE material in a wide-temperature zone. As an application, we have designed the GeS-based TE couples and found that their efficiencies can be greater than 27 % at large temperature differences. This research should be an important guidance for designing a low-voltage, wide-temperature-scope, and high-stability TE device. [ABSTRACT FROM AUTHOR]

MXenes exhibit significant potential in thermoelectric materials owing to their exceptional electrical conductivity; however, their limited number of semiconductors restricts their application. Thus, it is highly desirable to expand the MXene family beyond carbides and nitrides to broaden their applications in thermoelectricity. In this work, we systematically investigate the thermoelectric transport of Ti2OX2 (X = F, Cl) MOene through comprehensively evaluating the electron–phonon coupling (EPC) from first principles. Our findings first emphasize the limitations of the deformation potential theory method and stress the importance of considering EPC. Ti2OF2 (Ti2OCl2) monolayer exhibits exceptional electronic transport, with Seebeck coefficients reaching 1483.87 (1206.22) μV/K and electrical conductivity reaching 9.5 × 105 (7.6 × 105) Ω−1 m−1 at room temperature for its N-type counterpart. Additionally, the presence of degenerate multiple valleys and peaks significantly enhances their electronic transport. For phonon transport, EPC results in a significant reduction in lattice thermal conductivity (kL) [e.g., at 300 K with 1.44 × 1015 (1.68 × 1015) cm−2 of hole, the reduction is 86.3% (73.3%) for Ti2OF2 (Ti2OCl2)]. Additionally, their kL demonstrates a strong correlation with the density of states at corresponding Fermi levels. Moreover, the kL and total thermal conductivity of P-type Ti2OF2 show T-independence, making it suitable for applications in aviation and thermal insulation materials. Finally, N-type Ti2OF2 and Ti2OCl2 demonstrate superior zT values of 0.63 and 0.9 at 900 K, respectively. This study provides in-depth insights into the superior thermoelectric properties of Ti2OX2 (X = F, Cl) MOene with considering EPC, providing a novel platform for the next-generation thermoelectric field. [ABSTRACT FROM AUTHOR]

Despite more than seven decades of active research and development in thermoelectricity, the accurate measurement of the thermoelectric (TE) properties of bulk materials has remained a challenge, mainly because of the strong interrelation between thermal and electrical phenomena. This work highlights practical advancements in methods and instrumentation dedicated to the simultaneous measurements of TE properties such as the Seebeck coefficient (S), the thermal (κ), and electrical (σ) conductivities and the dimensionless TE figure of merit ZT = S2σT/κ. The accuracy of a Harman based approach, as implemented by the ZT-Scanner (TEMTE Inc.), applicable to the simultaneous measurement of the above TE properties, has been made possible by a self-contained calibration procedure, which is based on the availability of two samples of the same homogeneous material having different shape factors. It is of practical importance that this approach provides a simple procedure to obtain the calibration for the figure of merit ZT and the thermal conductivity in the temperature interval from 300 to 720 K. In addition, we show that a simplified Harman setup with no thermocouples attached to the sample can also be used for self-contained calibrated ZT measurements. It is concluded that the implemented steady-state approach decreases the relative error down to 1%–2% for ZT measurements and can be recommended for most applications not involving dynamical behavior. In particular, it is proposed that self-generated calibration samples can critically increase the quality and ease of comparison of TE measurements if they are adopted by the TE community. [ABSTRACT FROM AUTHOR]

In this study, we systematically investigated the anomalous Nernst effect in perpendicularly magnetized amorphous TbFeCo thin films with various compositions. It was found that the magnitude of the off diagonal thermopower (ODT), which corresponds to the anomalous Nernst effect, can be uniformly explained with respect to the Tb content regardless of the concentration above or below the compensation composition. The maximum ODT of 1.3 μ V/K and the thermoelectric conductivity of 1.59 A/mK at room temperature were obtained, which is more significant than other perpendicular magnetic anisotropy thin films to achieve a large Nernst voltage for roll-type thermoelectric devices. By considering the thermoelectric tensor, Mott's equation, and the scaling law, it was shown both experimentally and theoretically that the magnitudes of the first and second terms contributing to the anomalous Nernst effect are comparable. It was also found that the ODT of TbFeCo thin films is twice or more significant than the product of the Seebeck coefficient and the Hall angle. Furthermore, amorphous metals and Mn-alloys with a large Berry curvature are located above the relation that the ODT is twice the product of the Seebeck coefficient and the Hall angle, which means that amorphous metals are expected to enhance the ANE. [ABSTRACT FROM AUTHOR]

In this study, the basic properties of Ba2AgSi3 were investigated in detail from both experimental and computational viewpoints. Polycrystalline Ba2AgSi3 formed by an arc-melting apparatus under an argon atmosphere was ground into powders, and then powder samples were sintered using the spark plasma sintering method. Both n-type and p-type samples were obtained. This may be due to a slight deviation from the stoichiometric composition. The energy bandgap of Ba2AgSi3 was measured to be around 0.17 eV from the temperature dependence of electrical conductivity and was in agreement with that by first-principles calculations. Sintered samples exhibited a high Seebeck coefficient of −273 μV K−1 and a high power factor of 0.38 mW m−1 K−2 at 307 K for n-type samples. They were 217 μV K−1 and 0.23 mW m−1 K−2, respectively, at 320 K for p-type samples. The electronic structures of impurity-doped Ba2AgSi3 were also discussed using first-principles calculations to investigate the insertion site of impurity atoms. The calculations suggest that the substitution of B (P) at any Si site shifts the Fermi level and transforms it into p-type (n-type) semiconductors. On the other hand, substitution of Ba or Ag sites with B or P is unlikely to occur in terms of formation energy. [ABSTRACT FROM AUTHOR]

We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs. [ABSTRACT FROM AUTHOR]

Structure complexity, adequate electronic character and congenital lower thermal conductivity of zintl phases result in designing thermoelectrics of tremendous efficiency. Such qualities of zintl phases embolden us to present a detailed study of SmMg2X2 (X = P, As, Sb, Bi) zintl compounds by first principles. The structural characteristics fit well with the existing data. Electronic properties of titled compounds are scrutinized by adopting PBE-GGA, TB-mBJ and hybrid (YS-PBE0) potentials. The band structure calculations through TB-mBJ and hybrid (YS-PBE0) proclaim the semiconducting behavior of compounds and there is a shrinkage of band gap by changing X anion from P to Bi. The density of states (DOS) calculation reveals that there is a major contribution of Sm-f states and Mg atom in valence band while in conduction band, the prominent role is offered by Sm-d states and p states of X anion. Similarly, the temperature-dependent thermoelectric properties are scrutinized by using BoltzTraP2 code embedded within WIEN2k software for with and without spin–orbit coupling (SOC) and also through hybrid (YS-PBE0) functional. SOC, but even more hybrid functional, has been shown to have a significant effect on the transport behavior. Optimized values of carriers' concentration are achieved which subsidize thermoelectric parameters like power factor (PF), Seebeck coefficient (S) and thermoelectric figure of merit (ZT) at elevated temperature. The compounds show excellent thermoelectric performance in the studied temperature range. [ABSTRACT FROM AUTHOR]

Traditional thermocouples face challenges in meeting the temperature measurement requirements of crucial aero-engine components, such as low interference, high temperature resistance, quick response, and in-situ measurement. The temperature measurement requirements mentioned above can be satisfied by thin film thermocouples, thanks to advancements in thin-film preparation technology. In this study, the indium oxide (In 2 O 3) was calculated using first principle calculation both before and after doping. It was found that doping Aluminium oxide (Al 2 O 3) can increase the Seebeck coefficient of In 2 O 3. Solid-phase sintering was used to create aluminum oxide-doped In 2 O 3 nanopowders, and thin film thermocouples were fabricated using screen printing. The thermoelectric characteristics of thin film thermocouples were studied to analyze the effects of different annealing procedures and doping concentrations. The optimal annealing process was determined to be at 1300 °C for 1 h, and the ideal doping ratio was found to be Al 0.1 In 2 O 3.15. The indium oxide film doped with aluminum oxide exhibits a Seebeck coefficient that is 45.9% higher than that of the undoped indium oxide film. The thin film thermocouples underwent tests for impact and vibration resistance, laser pulse response, surface and cross-section morphology, X-ray diffraction, and thermoelectric output. It has been confirmed that doping indium oxide with aluminum oxide can increase a material's Seebeck coefficient. Additionally, a thin-film temperature sensor that has been prepared can be used in challenging conditions to meet the temperature measurement requirements of an aero engine. [ABSTRACT FROM AUTHOR]

Accurate calibration of the Seebeck coefficient is crucial for reliable temperature measurements using thin‐film thermocouples. In this study, the calibration of NiCr/NiSi thin‐film thermocouples is investigated for precise temperature measurements. Using the magnetron sputtering method, a series of NiCr/NiSi film thermocouples are prepared and their Seebeck coefficients are obtained through standard calibration procedures. The results demonstrate good consistency and reproducibility of the thermoelectric output within the temperature range of 0–505 °C. Notably, the Seebeck coefficients remain nearly constant regardless of changes in the top and bottom order or resistance values of the NiCr and NiSi thermoelectrodes. Furthermore, it is found that the addition of an SiO2 protective film does not affect the calibration Seebeck coefficients of the NiCr/NiSi film thermocouples, with values of 7.94 and 7.96 μV °C for film thermocouples with and without SiO2, respectively. These findings provide valuable insights into the calibration of thin‐film thermocouples and can enhance the accuracy of temperature measurements. The study contributes to scientific research and engineering applications in the field of thin‐film thermocouple calibration. [ABSTRACT FROM AUTHOR]

Bi 2 S 3 is a potential thermoelectric material due to its high Seebeck coefficient (S), low thermal conductivity (κ) and environmentally friendly elemental composition. However, pristine Bi 2 S 3 suffers from a low thermoelectric performance primarily owing to the intrinsic low electrical conductivity (σ). In this work, we employ CeCl 3 doping to promote the σ of Bi 2 S 3 by a hydrothermal method. Doping 1.0 % mol CeCl 3 provides more electrons to increase the carrier concentration to 2.73 × 1019 cm−3 of Bi 2 S 3 at room temperature, which leads to significant high σ and power factor of 242 μW m−1 K−2 at 573 K. In addition, the formation of micro–nano pores in the doped Bi 2 S 3 bulk samples contribute to the phonon scattering as well as the reduction of lattice thermal conductivity. A peak ZT of ∼0.31 at 623 K is obtained in the Bi 2 S 3 bulk sample doped with 1.0 % mol CeCl 3 , which is almost twice as high as the pristine Bi 2 S 3. Simultaneously, the Vickers hardness of 1.0 % mol CeCl 3 doped Bi 2 S 3 samples achieves to approximately 1.28 GPa, which is enhanced by nearly 40 % compared to pristine Bi 2 S 3. This study has provided a facile method for realizing high thermoelectric performance and high mechanical property of Bi 2 S 3 materials. [ABSTRACT FROM AUTHOR]

An unusual self‐assembly pattern is observed for highly ordered 1500‐nm‐thick films of monodisperse 13‐nm‐sized colloidal PbSe quantum dots, originating from their faceted truncated cube‐like shape. Specifically, self‐assembled PbSe dots exhibited attachment to the substrate by <001> planes followed by an interconnection through the {001} facets in plan‐view and {110}/{111} facets in cross‐sectional‐view, thus forming a cubic superlattice. The thermoelectric properties of the PbSe superlattice thin films are investigated by means of frequency domain thermoreflectance, scanning thermal probe microscopy, and four‐probe measurements, and augmented by computational efforts. Thermal conductivity of the superlattice films is measured as low as 0.7 W m−1 K−1 at room temperature due to the developed nanostructure. The low values of electrical conductivity are attributed to the presence of insulating oleate capping ligands at the dots' surface and the small contact area between the PbSe dots within the superlattice. Experimental efforts aiming at the removal of the oleate ligands are conducted by annealing or molten‐salt treatment, and in the latter case, yielded a promising improvement by two orders of magnitude in thermoelectric performance. The result indicates that the straightforward molten‐salt treatment is an interesting approach to derive thermoelectric dot superlattice thin films over a centimeter‐sized area. [ABSTRACT FROM AUTHOR]

Air‐stable, lightweight, and electrically conductive conjugated polymers have attracted significant attention for thermoelectric applications, especially in low‐temperature environments. However, their low carrier mobility has limited broader adoption. This study addresses this challenge by investigating the nanostructure of poly(3,4‐ethylenedioxythiophene) (PEDOT) thin films fabricated via oxidative chemical vapor deposition (oCVD) at various deposition temperatures. Through systematic control of the semi‐crystalline orientation and π–π stacking distance, a substantial enhancement in carrier mobility (23.58 ± 1.71 cm2 V−1 s−1) and electrical conductivity (6345 ± 210 S cm−1) is achieved. The thermoelectric power factor demonstrates a direct correlation with deposition temperature, achieving a maximum value of 112.57 ± 4.33 µW m−1 K−2. PEDOT thin films fabricated at higher deposition temperatures show minimal reductions in electrical conductivity as absolute temperature decreased, reflecting a lower resistivity ratio and extended metallic state, as indicated by the metal–insulator transition in the Zabrodskii plot. Incorporating the Seebeck coefficient into the parabolic energy band diagram revealed strong agreement between theoretical and experimental carrier mobility, while also indicating that the energy barrier for intercrystalline charge transport decreases as deposition temperature increases. The highly face‐on orientation and reduced π–π stacking distance in PEDOT thin films facilitate quasi‐1D conduction, thereby enhancing carrier mobility. [ABSTRACT FROM AUTHOR]

The performance of thermoelectric materials is typically assessed using the dimensionless figure of merit, zT. Increasing zT is challenging due to the intricate relationships between electrical and thermal transport properties. This study focuses on Y2Te3‐based thermoelectric materials, which are predicted to be promising for high‐temperature applications due to their inherently low lattice thermal conductivity. A series of Y2+xTe3 compositions with excess Y is synthesized to explore the effects on electronic and structural characteristics. Density functional theory calculations suggest that additional Y atoms increase charge carriers, thereby enhancing electrical conductivity and boosting thermoelectric performance. X‐ray diffraction analysis reveals that the presence of excess Y reduces lattice volume and alters bonding structures. Furthermore, the addition of Bi significantly enhances the power factor by promoting the segregation of elemental Bi particles and the formation of Y‐Bi‐rich grain boundaries, which improve weighted mobility. This microstructural optimization leads to a fourfold increase in the Seebeck coefficient, resulting in a peak zT of 1.23 at 973 K and a predicted maximum conversion efficiency of 10.3% under a temperature difference of 673 K. These findings highlight the potential of Y2Te3 for high‐temperature thermoelectric applications and demonstrate the effectiveness of grain boundary engineering in enhancing thermoelectric performance. [ABSTRACT FROM AUTHOR]

This article investigates the effect of morphology on the thermoelectric properties of nanostructured zinc oxide. Three different samples of nanostructured zinc oxide, named ZnO, ZnO triethanol amine (TEA) and ZnO Calc., were synthesized. ZnO and ZnO TEA samples were synthesized by the chemical precipitation method, while ZnO Calc. sample was prepared by the direct calcination method. The FESEM analysis revealed that ZnO and ZnO Calc. samples have flakes and nanorod-like morphology, respectively, while ZnO TEA has a mixed hexagonal and irregularly shaped morphology. The Rietveld refinement of X-ray diffraction data confirmed that all the prepared samples have a hexagonal wurtzite phase of ZnO with space group P63mc. The energy-dispersive X-ray spectroscopy confirmed the presence of zinc and oxygen in all the synthesized samples. The electrical resistivity and Seebeck coefficient were recorded in the temperature range of 300–950 K. The negative values of the Seebeck coefficient revealed the n-type nature of all the samples. The increase in electrical resistivity with the increase in temperature confirmed that all three prepared ZnO samples show metallic behaviour. The highest Seebeck coefficient of –245 μV K–1 was attained by ZnO nanorods at 950 K, while the lowest Seebeck coefficient of –212 μV K–1 was obtained for ZnO TEA at 950 K. The highest thermoelectric power factor of 2.11 × 10 - 3 W m–1 K–2 was attained by the ZnO Calc. sample at 950 K. The results indicate that the synthesized ZnO Calc. sample with nanorod-like morphology has better thermoelectric performance as compared to flakes and platelets-like morphology. [ABSTRACT FROM AUTHOR]

Thermal embrittlement is a key concern for the structural integrity of engineering components. Monitoring thermal embrittlement may indicate susceptibility to crack initiation and growth and therefore act as a damage precursor. In this study the correlation between thermoelectric power (also known as the Seebeck Coefficient) and the hardness of thermally aged 2507 super duplex stainless steel was demonstrated, showing the suitability of using thermoelectric power as a proxy measurement for embrittlement. This article presents a continuous high-temperature thermoelectric power monitoring system that is suitable for installation on large engineering assets. Using temperature gradients in the sample of < 6.5 °C a measurement standard deviation of 5.8 nV/°C was possible, which was sufficient to monitor the ~ 850 nV/°C increase in thermoelectric power that occurred in this study. [ABSTRACT FROM AUTHOR]

In this study, SnO wrap on SnS was prepared and incorporated into carbon fiber/expanded graphite (CF/EG) cementitious composites by the coating process. The effects of different SnO wrap on SnS coating ratios and contents on the microstructures of CF/EG cementitious composites were investigated and discussed, and the thermoelectric properties of SnO wrap on SnS CF/EG cementitious composites were systematically investigated in the temperature range of 35–70 °C. The results show that the coating ratio and content of SnO wrap on SnS have a significant effect on the thermoelectric properties of CF/EG cementitious composites. It is noteworthy that when the SnO wrap on SnS is 2:1, the thermoelectric properties of its cementitious composites are greatly improved. For example, when it is added at 1.0 wt%, the conductivity is 2.27 S/cm, the Seebeck coefficient is 41.90 µV/°C and the power factor is 0.38 µW·m−1K−2. The addition of SnO wrap on SnS to CF/EG cementitious materials generates a large number of interfaces, and the presence of high-density interfaces hinders the motion of carriers, which leads to the scattering of carriers at the interfaces and enhances the Seebeck effect in cementitious composites. Therefore, SnO wrap on SnS has great potential for thermoelectric applications. [ABSTRACT FROM AUTHOR]

Tantalum carbide MXene (Ta4C3Tx) were synthesized via HF etching of the Al intermediate layer from the parental tantalum aluminium carbide MAX phase (Ta4AlC3). The structural and vibrational studies confirm the formation of MXene from the MAX phase without disturbing the hexagonal crystal structure. The synthesized samples were analysed using XRD to understand the phase structure. In and out of plane vibrational properties were examined by Raman spectrometer. XPS confirms the successful HF etching of Al in MXene phase and all other elemental configurations. HR‐SEM and HR‐TEM revile the exfoliated layered structure of the MXene and hexagon diffraction pattern of the tantalum carbide MXene sample with increased d‐spacing. The TGA analysis demonstrated the thermal stability of the as‐synthesized post measured compounds. The synthesized tantalum carbide MXene shows stable thermoelectric properties over six thermal cycles. The temperature dependent transport properties were measured from 303 K to 803 K. Ta4C3Tx MXene shows a maximum Seebeck coefficient of 13.8 μV/K and a power factor of 1.88 μW/mK2 with the low lattice thermal conductivity of 5.42 W/mK at 803 K. In this present investigation, Tantalum carbide MXene demonstrated a decent thermoelectric property with high thermal cycling stability. [ABSTRACT FROM AUTHOR]

The conventional first-principles density-functional theory (DFT) predicts a negative bandgap of the thermoelectric semiconductor Bi2O2Te, which needs to be corrected. To enable a higher-level precise calculation, in this report, we include the self-consistent on-site U and inter-site V interactions in our studies, the so-called DFT + U + V method, and demonstrate that it significantly improves the description of excited states of Bi2O2Te. The on-site interactions of Te-p and O-p play an essential role and substantially improve the band gap of Bi2O2Te. Inter-site interaction between Bi-s, Bi-p, and O-p within the [Bi2O2] layer and between the intercalated Te layer and the [Bi2O2] layer further increases the band gap. Thermoelectric coefficient calculations show a significant Seebeck coefficient and the power factor in p-type doping, which originates from the intercalated Te layer. [ABSTRACT FROM AUTHOR]

This study investigates polycrystalline samples of TiFe2−xRexSn (with x = {0, 0.02, 0.04, 0.06, 0.2}) synthesized using conventional arc-melting and spark plasma sintering. Structural and morphological analysis shows that low Re substitutions result in good phase purity with minor traces of secondary phases, while higher Re content leads to the segregation of additional phases. The magnetism and electrical resistivity of the samples are affected by inherent Fe–Ti atomic disorder, with the effects of secondary phases becoming more prominent in the samples with higher Re content. The Seebeck coefficient values increase only for TiFe1.98Re0.02Sn, while the power factor increases for x = {0, 0.02, 0.04}, reaching maximal values for x = 0.02 at ~ 300 K and x = 0.04 at ~ 325 K, i.e., (2.22 ± 0.2) × 10−4 Wm−1 K−2. The thermal conductivity of the samples increases with x, resulting in modest values of the figure of merit, with the maximum achieved for x = 0.02 at 325 K, i.e., 0.015 ± 0.002. [ABSTRACT FROM AUTHOR]

To achieve high-performance optoelectronic devices and thermoelectric behaviour, non-stoichiometric compositions have been utilised in ternary transition metal dichalcogenides. This study marks the first report on the growth of CuxSb1−xSe2 (x = 0.2, 0.4, 0.6, 0.8) crystals using the Bridgman technique. We investigated the impact on their structural, optical, thermal and electrical properties in comparison with pure CuSbSe2. Powder X-ray diffraction confirmed the presence of the dominant orthorhombic CuSbSe2 phase along with minor secondary phases and this result was well supported by Raman spectroscopy. The crystallite size increases from 12 nm to 27 nm while the lattice strain decreases from 0.0116 to 0.0054 with Cu content in the crystal. Elemental analysis carried out by EDAX has reflected the desired stoichiometry of each crystal. FESEM images have shown flat as well as layer growth on their surfaces, thereby giving an indication that the growth of crystals occurred by a layer-by-layer growth mechanism. Raman spectra indicated the red shift in the Ag vibrational mode of CuSbSe2 with increasing Cu proportion. The direct bandgap of each crystal is reduced from 1.55 eV to 1.42 eV with higher Cu percentage which is determined from the Kubelka–Munk function using the recorded reflectance spectrum which shows that these crystals can be promising candidates for optoelectronic applications. The positive value of the Seebeck coefficient (S) demonstrates the p-type semiconducting nature of each crystal measured in the temperature range of 323 K to 593 K. Among the grown crystals, P3 (Cu0.6Sb0.4Se2) exhibited the superior power factor and ZT values of 0.0182 μW cm−1 K−2 and 0.935 × 10−4 at 595 K, respectively. The TGA of each crystal demonstrated single step decomposition, showcasing a maximum weight loss of 18.07% for the P4 crystal, which is confirmed by DTG. To assess the photodetection properties of each crystal, I–V curves and pulse photoresponses are recorded in parallel to plane configuration. Among all grown crystals, the P3 (Cu0.6Sb0.4Se2) crystal based photodetector exhibits superior responsivity and detectivity of 0.014 mA W−1 and 5.656 × 108 Jones, respectively. These findings show that these crystals can be considered as a choice for thermoelectric as well as photodetection applications. [ABSTRACT FROM AUTHOR]

In this research, using the Win2k software based on the Cohen–Sham equations and applying the density functional theory with the help of the full potential linearized augmented plane wave method (FP-LAPW), the dynamic, electronic, optical and thermoelectric parameters of the C5N monolayer have been physically investigated. The results of electronic properties calculations indicate that the C5N monolayer has metallic and nonmagnetic properties. The maximum absorption of higher energies occurs at the energy of 11.98eV in the x direction. In the x direction, the peaks are evident in the range of the visible light region at energies of 1eV and 3eV while no peak is observed in the visible light region in the z direction. In addition, the phonon dispersion diagram is calculated by the linear response approach along the symmetric points for this structure. The outcomes provide no negative modes in the phonon spectrum, expressing that these structures are dynamically in equilibrium. The use of Boltzmann transfer theory with the relaxation time approximation to investigate the thermoelectric properties of the C5N monolayer reveals that the low Seebeck coefficient and the increase of thermal conductivity by increasing temperature leads to a very small ZT for the above monolayer. The minimum value of the Seebeck coefficient at the temperature of 300K is −45μV/K, and with increasing temperature, it exhibits an upward trend to reach −17μV/K under a temperature of 600K, meaning that the low value of the Seebeck coefficient (less than 100μV/K) is in agreement with the metallic nature of this monolayer. The metallic property of this structure is considered an important feature in fabricating electrodes (batteries). [ABSTRACT FROM AUTHOR]

The development of Ga-doped Zinc Oxide (GZO) films from nontoxic, abundant elements using a cost-effective and scalable approach is crucial for the profitability and sustainability of thermoelectric applications. Challenges in formulating GZO film inks have led to extensive experimentation to enhance their thermal, structural, mechanical, and room-temperature thermoelectric properties by adjusting ink concentration and annealing treatment. Increasing the GZO nanoparticle concentration reduced the melting temperature and crystallinity, whereas annealing at 200 °C decomposed the polyethylene oxide (PEO) binder. TEM analysis revealed the polycrystalline structure of the GZO nanoparticles and their interaction with the binder, while XRD patterns confirmed the characteristic peaks of the GZO films; annealing effectively eliminated the PEO diffraction peaks. The GZO films from the concentrated 1.24M ink exhibited minimal grain growth, reduced lattice strains, uniform elemental distribution, and enhanced surface texture and conductivity, which were further improved by annealing. Increasing the GZO nanoparticle concentration facilitated the formation of a conductive network, while annealing enhanced the conductivity by promoting the formation of a cohesive, interconnected network through impurity removal, nanoparticle redistribution, and coalescence. Consequently, the annealed 1.24M film demonstrated the highest nanohardness of 791 MPa and a thermoelectric power factor of 1.78 nW/m∙K2 at room temperature, which were attributed to enhanced electrical conductivity and Seebeck coefficient through concentration and annealing synergies. [ABSTRACT FROM AUTHOR]

Heat is produced by all machinery, including microprocessors and jet engines, as well as by industrial processes that produce goods from steel to food. There is still a strong desire for alternative energy sources in this day of ecologically conscious and sustainable energy needs. The recovery of heat from waste heat into beneficial electrical energy provides a simple energy source with enormous potential. Thermoelectrics is one of the popular technologies, which can convert heat into electricity, making them useful for power generation. Tin telluride (SnTe), a significant type of newly developed thermoelectric material, has drawn a lot of attention due to its low toxicity and environmentally friendly characteristics. Here, we synthesize Bi/Se co-doped SnTe (Sn 1-x Bi x Te 0.97 Se 0.03 (x = 0, 0.02, 0.04, 0.06)) samples by employing the solid-state metathesis route. The results of this work suggest that the combined action of cationic and anionic substitution of Bi and Se to SnTe matrix could potentially modify the microstructure and band structure of SnTe, thereby effectively improving its electronic, mechanical, and thermal transport properties. In line with the experimental findings, the samples show degenerate semiconducting electronic transport behaviour throughout the temperature range. The maximum Seebeck coefficient is found to be ∼84 μV/K and the total thermal conductivity is reduced to 1.6 W/mK at 573 K in a 6 % Bi-doped sample, which is 2.2 times less than the pristine sample. The Sn 0.94 Bi 0.06 Te 0.97 Se 0.03 sample has a maximum ZT of approximately 0.23 at 573 K, which is three times higher than the pristine sample because of the combined regulation of cation-anion co-doping and an elevated power factor of 936 μW/K2m in Sn 0.96 Bi 0.04 Te 0.97 Se 0.03 sample at 573 K, which is 1.82 times higher than that of pristine SnTe. Considering these findings, it appears that Bi-Se co-doped SnTe is a promising material for thermoelectric applications. [Display omitted] [ABSTRACT FROM AUTHOR]

The optimal conditions for synthesizing a pure chalcopyrite CuFeS2 phase were thoroughly investigated through the combination of mechanical alloying (MA) and hot pressing (HP) processes. The MA process was performed at a rotational speed of 350 rpm for durations ranging from 6 to 24 h under an Ar atmosphere, ensuring proper mixing and alloying of the starting materials. Afterward, MA-synthesized chalcopyrite powder was subjected to HP at temperatures between 723 K and 823 K under a pressure of 70 MPa for 2 h in a vacuum. This approach aimed to achieve phase consolidation and densification. A thermal analysis via differential scanning calorimetry (DSC) revealed distinct endothermic peaks at the range of 740–749 K and 1169–1170 K, corresponding to the synthesis of the chalcopyrite phase and its melting point, respectively. An X-ray diffraction (XRD) analysis confirmed the successful synthesis of the tetragonal chalcopyrite phase across all samples. However, a minor secondary phase, identified as Cu1.1Fe1.1S2 (talnakhite), was observed in the sample hot-pressed at the highest temperature of 823 K. This secondary phase could result from slight compositional deviations or local phase transformations at elevated temperatures. The thermoelectric properties of the CuFeS2 samples were evaluated as a function of the HP temperatures. As the HP temperature increased, the electrical conductivity exhibited a corresponding rise, likely due to enhanced densification and reduced grain boundary resistance. However, this increase in electrical conductivity was accompanied by a decrease in both the Seebeck coefficient and thermal conductivity. The reduction in the Seebeck coefficient could be attributed to the higher carrier concentration resulting from improved electrical conductivity, while the decrease in thermal conductivity was likely due to reduced phonon scattering facilitated by the grain boundaries. Among the samples, the one that was hot-pressed at 773 K displayed the most favorable thermoelectric performance. It achieved the highest power factor of 0.81 mWm−1K−1 at 523 K, indicating a good balance between the Seebeck coefficient and electrical conductivity. Additionally, this sample achieved a maximum figure-of-merit (ZT) of 0.32 at 723 K, a notable value for chalcopyrite-based thermoelectric materials, indicating its potential for mid-range temperature applications. [ABSTRACT FROM AUTHOR]

The aim of this work was to investigate the possibility of doping copper sulfide Cu2S with selected fifth-group elements, potentially having a positive effect on the thermoelectric properties of the resulting materials. For the selected model structures, theoretical calculations and an analysis of the electronic structure and changes in the enthalpy of formation due to doping were performed using the WIEN2k package employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within density functional theory (DFT) formalism. Polycrystalline materials with the nominal composition of Cu32S15X1 (X = P, As, Sb, Bi) were synthesized in quartz ampoules, then sintered using the spark plasma sintering (SPS) technique and "SPS melting" method. The chemical and phase compositions of the obtained sinters were studied by X-Ray diffraction (XRD) and scanning electron microscopy (SEM). Additionally, investigations of thermoelectric properties, i.e., electrical conductivity, Seebeck coefficient and thermal conductivity in the temperature range 300–920 K, were performed. The results of this study indicate that only phosphorus is successfully incorporated into the Cu₂S structure. [ABSTRACT FROM AUTHOR]

The thermoelectric properties of polycrystalline copper (Cu) surfaces partially covered with graphene grown by Joule‐heating chemical vapor deposition using scanning thermoelectric microscopy are investigated. Atomic‐resolution atomic force microscopy topographic images of graphene grown on Cu(100) surfaces showed a 1D stripe pattern of Moiré superlattices, while thermoelectric voltage images clearly distinguish wrinkle defects caused by thermal mismatch between graphene and Cu substrate. Regions of different signs were found in the thermoelectric voltage image of the graphene island, which are attributed to the faceted surface of the Cu substrate. In addition, faceted surfaces consisting of low‐ and high‐index Cu surfaces are formed on the Cu grain to minimize the surface energy. Due to these structural changes, charge transfer and chemical interactions at the interface between the graphene and Cu facets affect the electronic structure of the graphene, which is understood as the observed Seebeck coefficients with different signs in the thermoelectric microscopy measurements, which are sensitive to the local density of states. [ABSTRACT FROM AUTHOR]

In this paper, a series of S 0. 0 5 Co4Sb 1 1. 6 Te 0. 4 samples were prepared by high pressure and high temperature (HPHT) method under different pressures. The synthesis time was shortened from several days to 0.5 h. Te doping and S filling simultaneously optimized the thermal and electrical transport properties of the CoSb3 materials. We found a porous architecture containing rich grain boundaries, different grain sizes, nano- to micrometer-sized pores, and a large number of dislocations, which can scatter a wide spectrum of phonons. Seebeck coefficient α , electrical resistivity ρ , and thermal conductivity κ were measured between 295 K and 773 K. The minimum thermal conductivity of S 0. 0 5 Co4Sb 1 1. 6 Te 0. 4 synthesized at 3.0 GPa was 1.23 Wm − 1  K − 1 , and its maximum zT value reached 1.07 at 773 K, especially the lattice thermal conductivity was as low as 0.49 Wm − 1  K − 1 . [ABSTRACT FROM AUTHOR]

The behavior of the Seebeck coefficient in the intermediate regime between atomic scale ballistic conduction and bulk-like diffusive conduction remains unclear. To address this, we have developed a microscale device capable of simultaneously measuring the Seebeck coefficient and electrical conductance of gold nanowires in an adiabatic environment. The nanowires were made in situ by electromigration from lithographically prepared bow-tie electrodes, yielding a wide range of wire thicknesses down to a few hundred atoms. We observed quantization of the Seebeck coefficient, a phenomenon previously observed only at the Ångstrom scale, in relatively thick wires with a thickness of several tens of nanometers. The quantized Seebeck coefficient was proportional to the reciprocal of the electrical conductance with a slope of − 47.8 μ V / K , indicating that electrons are spatially confined due to the electronic shell structure of the nanowire, similar to the quantization of electrical conductance. [ABSTRACT FROM AUTHOR]

This study utilizes density functional theory (DFT) and the Boltzmann transport equation (BTE) to investigate the structural, electronic, and thermoelectric properties of germanium sulfide (GeS) and germanium selenide (GeSe) monolayers, along with their van der Waals (vdW) heterostructures. We analyzed XX-stacked and XY-stacked configurations, where the XX configuration features direct atomic stacking, while the XY configuration exhibits staggered stacking. Our first-principles calculations indicate that the formation of GeS/GeSe heterostructures results in a reduction of bandgaps compared to their bulk and monolayer counterparts, yielding bandgap values of 0.91 eV for the XX configuration and 0.84 eV for the XY configuration. Stability assessments reveal that the XY configuration is more stable, demonstrating a lattice thermal conductivity of 15.21 W/mK compared to 17.95 W/mK for the XX configuration T 300 K. The thermoelectric properties were systematically evaluated across a temperature range of 300–800 K, revealing high Seebeck coefficients of 1.51 mV/K for the XX heterostructure and 1.39 mV/K for the XY heterostructure. reflecting their excellent charge transport capabilities. Notably, the figure of merit (ZT) at 800 K was calculated to be 0.90 for the XX configuration and 1.01 for the XY configuration, underscoring the superior thermoelectric performance of the XY heterostructure. These findings contribute to a comprehensive understanding of 2D GeS/GeSe heterostructures for thermoelectric applications and provide a solid foundation for future research and technological advancements in this domain. [ABSTRACT FROM AUTHOR]

Spintronics, micro/nanofabrication, and the semiconductor industry are undergoing significant transformations, highlighting the need for flexible technologie. This study examines the possibility of integrating topological insulators (TIs), specifically Bi2Te3 thin films (13–191 nm), into flexible spintronic applications through scalable magneto‐sputtering techniques, and investigates how structural organization influences electrical and topological properties through post‐thermal annealing. Films annealed above 250 °C display improved polycrystalline structure, larger crystallites, fewer local defects, and higher a room‐temperature Seebeck coefficient (S) and resistivity (ρ), suggesting decreased bulk electronic contributions. A metastable transport regime is identified in the temperature‐dependent resistivity of films annealed at 300 °C between 20–100 K; in this range, the thinnest film exhibits markedly metallic behavior, signaling the presence of topological surface states (TSS). Magnetoresistance measurements of as‐grown and annealed films, between 3–20 K, demonstrate weak antilocalization. Applying the Hikami‐Larkin‐Nagaoka model, α‐coefficients are found to scale with thickness from 0.5–1, indicating thickness‐controlled coupling of the TSS. Post‐annealing at 300 °C, the phase coherence length, Lϕ, of the thinner films increases, while the temperature dephasing rate shifts from ∼0.7 (as‐grown) to ∼0.5 (post‐annealing), aligning with expected values for 2D TSS. These are encouraging findings for large‐scale manufacturing flexible TI technologies, without sacrificing tunabilit. [ABSTRACT FROM AUTHOR]

The thermoelectric material PdSe2$\left(\text{PdSe}\right)_{2}$ in orthorhombic (Pbca) phase is studied with the help of density functional theory implemented in WIEN2k. The main properties of PdSe2$\left(\text{PdSe}\right)_{2}$ investigated are elastic, electronic, and thermoelectric properties. The anisotropy factors obtained with the elastic constants indicate that PdSe2$\left(\text{PdSe}\right)_{2}$ is strongly anisotropic. The Tran and Blaha‐modified Becke–Johnson exchange potential is used for bandgap calculations. The BoltzTraP code is used to find out the thermoelectric properties of PdSe2$\left(\text{PdSe}\right)_{2}$. At 300 K, the maximum value of the Seebeck coefficient is 200 μV K−1 for the hole carrier concentration of 2.5 × 1019 cm−3 and is 241 μV K−1 for the electron carrier concentration of 1.2 × 1019 cm−3. The power factor (PF) and figure of merit (ZT) are calculated for different carrier concentrations and temperatures. The optimum value of ZT for bulk PdSe2 as calculated in this work is ≈0.6 for hole carrier concentration (p = 2.6 × 1020 cm−3) at 800 K, which suggests PdSe2$\left(\text{PdSe}\right)_{2}$ as a potential material in thermoelectric applications at higher temperatures. [ABSTRACT FROM AUTHOR]

We herein introduce a microwave-assisted solid state technique to synthesize zintl compounds YbCd 2-x Zn x Sb 2 (0.0 ≤ x ≤ 2.0) in short time of 10 min by utilizing an active carbon as a susceptor material. Here, we report an energy-saving preparation route using a domestic microwave oven. A microwave susceptor material rapidly heats the elemental starting materials inside an evacuated quartz ampoule resulting in near single phase compounds. By studying the crystal structure using X-Ray diffraction (XRD) and SEM-EDS, the hexagonal crystal structures of the prepared samples were identified. Thermoelectric characterizations have been performed for all obtained samples and among them the compound YbCd 1. 6 Zn 0.4 Sb 2 is found as the best one because it has Seebeck coefficient of −22.68 μV/k, and power factor of 8.20 μWcm−1k−2 at 523 K with carrier concentration of 3.04 × 1021 cm−3 at 300 K. [ABSTRACT FROM AUTHOR]

The Bi 2 Sr 2 Co 2 O y ceramic, known for its stability as a p-type thermoelectric material, has limited thermoelectric performance that necessitates enhancement. In this study, Bi 2- x Cu x Sr 2 Co 2 O y (x = 0, 0.025, 0.05, 0.1, 0.2) ceramic samples were synthesized using the conventional solid-state reaction method. Substitution of Cu2+ for Bi3+ in the samples increased carrier concentration, significantly reducing electrical resistivity. Utilizing the single parabolic band (SPB) model, it was determined that Cu incorporation led to an increased effective mass, thereby enhancing the Seebeck coefficient. Additionally, fine grains and lattice defects induced by Cu2+ substitution effectively scattered phonons, resulting in an ultra-low thermal conductivity of 0.59 Wm−1K−1 at 923 K for the Bi 1.8 Cu 0.2 Sr 2 Co 2 O y sample. Consequently, Cu substitution optimized both the electrical and thermal transport properties of Bi 2-x Cu x Sr 2 Co 2 O y samples. The dimensionless thermoelectric figure of merit (ZT) for Bi 1.95 Cu 0.05 Sr 2 Co 2 O y reached 0.31 at 923 K, representing a 63 % increase over the pristine Bi 2 Sr 2 Co 2 O y sample. [ABSTRACT FROM AUTHOR]

SiGe alloy is an important high-temperature thermoelectric material, and the optimization of its thermoelectric properties has attracted more attention. In this paper, Si0.85Ge0.15Bx (x=0.01, 0.015, 0.04, 0.045, 0.05, 0.06) alloys were successfully prepared using arc melting and hot pressing. The phase structure, microstructure and chemical composition of the samples were characterized by X-ray diffraction (XRD), electron scanning microscopy (SEM) and energy dispersive spectroscopy (EDS). The effects of B doping on the electrical and thermal transport properties of Si0.85Ge0.15 alloy were investigated. The results show that in the temperature range of 300 K to 950 K, the Seebeck coefficients are positive, which indicates the characteristics of P-type semiconductor. The Seebeck coefficient increases with the increase of temperature. With the increase of B doping concentration, the electrical conductivity increases gradually, and the Seebeck coefficient decreases continuously. At 950 K, the Seebeck coefficient of Si0.85Ge0.15B0.01 sample has the largest value. When the temperature is 750 K, the power factor of the sample with B content of 0.04 has the maximum value of 1.72×10-3 /(W·m·K²). At 900 K, the ZT value of the sample with B doping content of 0.04 reaches 0.4, which is about 1.5 times higher than that of the sample with B doping content of 0.01. [ABSTRACT FROM AUTHOR]

In the "method of four coefficients," electrical resistivity (ρ), Seebeck coefficient (S), Hall coefficient (RH), and Nernst coefficient (Q) of a material are measured and typically fit or modeled with theoretical expressions based on Boltzmann transport theory to glean experimental insights into features of electronic structure and/or charge carrier scattering mechanisms in materials. Although well-defined and readily available reference materials exist for validating measurements of ρ and S, none currently exists for RH or Q. We show that measurements of all four transport coefficients—ρ, S, RH, and Q—can be validated using a single reference sample, namely, the low-temperature Seebeck coefficient Standard Reference Material® (SRM) 3451 (composition Bi2Te3+x) available from the National Institute for Standards and Technology (NIST) without the need for inter-laboratory sample exchange. RH and Q data for NIST SRM 3451 reported here for the temperature range 80–400 K complement the data already available for ρ and S and will therefore be of interest to researchers desiring to validate new or existing galvanomagnetic and thermomagnetic transport properties measurement systems. [ABSTRACT FROM AUTHOR]

The current work discusses on the effect of sodium (Na) and bismuth (Bi) ion doping at different concentrations in the compositional formula La0.67Sr0.33–yNay/2Biy/2MnO3 (y = 0, 0.0825, 0.165, 0.2475, 0.33) on structural, magnetic, magnetotransport and thermoelectric studies. X-ray diffraction confirms the R c space group with rhombohedral structure and the field emission scanning electron microscope images confirms a systematic growth of grains with increasing in NaBi concentrations. An enhancement in the ferromagnetic ordering and magnetic transitions above 325 K were observed up to y = 0.165 and they decrease thereafter. A broad maximum along with a double peak behavior were noticed in the temperature dependent resistivity curves and they disappear upon the application of external magnetic fields. The Seebeck coefficient show a change of sign from positive to negative with increasing temperature for lower concentrations of NaBi and they exhibit a negative sign for higher substitutions suggesting the variation in the nature of charge carriers. The small polaron hopping mechanism governs the resistivity and thermopower behavior in the high temperature regions while, electron-electron, electron-magnon, magnon-magnon scattering mechanism contributes in the low temperature region. [ABSTRACT FROM AUTHOR]

We present the theoretical and experimental results for the full Heusler alloys Mn2MAl for late 3d transition metals – M = Fe, Co, Ni. For the first time, the synthesized Mn2CoAl and Mn2NiAl alloys crystallize in the β-Mn- and B2-types crystal structure. The electronic structure and magnetic properties of the alloys were investigated within the framework of first-principles theoretical calculations. It was revealed that the alloys have metallic properties and antiparallel alignment of the large Mn magnetic moments and almost compensated total magnetic moments. In addition, we investigated the effect of electronic correlations on the electronic structure and magnetic properties of the alloys within DFT + U method that resulted in a negligible effect for the total magnetic moments of Mn2MAl (M = Fe, Co, Ni). The frequency dependence of the real and imaginary parts of the dielectric constant is measured in the spectrum region of 0.1–5 eV. In order to characterize thermoelectric properties of the studied Heusler alloys, we performed measurements of electrical resistivity and calculated Seebeck coefficient. The results are interpreted based on our theoretical calculations and different structural compositions. [ABSTRACT FROM AUTHOR]

As the field of wearable electronics continues to expand, the integration of inorganic thermoelectric (TE) materials into fabrics has emerged as a promising development due to their excellent TE properties. However, conventional thermal methods for fabricating TE fabrics are unsuitable for wearable applications because of their high temperatures, resulting in rigid TE materials. Herein, a nonthermally fabricated silver selenide (Ag2Se) TE fabric is developed that can be effectively integrated into wearable applications. Ag2Se nanoparticles are densely formed within the fabric through a simple in situ chemical reduction process, resulting in remarkable electrical stability even after 10 000 cycles of mechanical deformation, such as stretching and compression. Notably, the fabricated Ag2Se TE fabric exhibits superior stretchability, stretching ≈1.36 times more than the thermally treated Ag2Se TE fabrics, while retaining its excellent electrical conductivity. Moreover, the TE unit exhibits 9.80 μW m−1 K−2 power factor, 134.45 S cm−1 electrical conductivity, and −26.98 μV K−1 Seebeck coefficient at 370 K. A haptic sensing glove based on the Ag2Se TE fabric as a sensor for detecting potential hazards is demonstrated. The glove effectively distinguishes between simple touch, physical pain, and high‐temperature hazards, ensuring user safety and prompt response. [ABSTRACT FROM AUTHOR]

The effect of temperature on the electrical conductivity (σ) and Seebeck coefficient (S) of n-type vapor grown carbon nanofibers (CNFs) and poly(vinylidene fluoride) (PVDF) melt-mixed with 15 wt% of those CNFs is analyzed. At 40 °C, the CNFs show stable n-type character (S=−4.8 µV·K−1) with an σ of ca.165 S·m−1, while the PVDF/CNF composite film shows an σ of ca. 9 S·m−1 and near-zero S (S=−0.5 µV·K−1). This experimental reduction in S is studied by the density functional tight binding (DFTB) method revealing a contact electron transfer from the CNFs to the PVDF in the interface. Moreover, in the temperature range from 40 °C to 100 °C, the σ(T) of the CNFs and PVDF/CNF film, successfully described by the 3D variable range hopping (VRH) model, is explained as consequence of a thermally activated backscattering mechanism. On the contrary, the S(T) from 40 °C to 100 °C of the PVDF/CNF film, which satisfactorily matches the model proposed for some multi-walled carbon nanotube (MWCNT) doped mats; however, it does not follow the increase in S(T) found for CNFs. All these findings are presented with the aim of discerning the role of these n-type vapor grown carbon nanofibers on the σ and S of their melt-mixed polymer composites. [ABSTRACT FROM AUTHOR]

Mg3Sb2-based materials, part of the Zintl compound family, are known for their low thermal conductivity but face challenges in thermoelectric applications due to their low energy conversion efficiency. This study addressed these limitations through first-principles calculations using the CASTEP module in Materials Studio 8.0, aiming to enhance the thermoelectric performance of Mg3Sb2 via strategic doping. Density functional theory (DFT) calculations were performed to analyze electronic properties, including band structure and density of states (D.O.S.), providing insights into the influence of various dopants. The semiclassical Boltzmann transport theory, implemented in BoltzTrap (version 1.2.5), was used to evaluate key thermoelectric properties such as the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and electronic figure of merit (eZT). The results indicate that doping significantly improved the thermoelectric properties of Mg3Sb2, facilitating a transition from p-type to n-type behavior. Bi doping reduced the band gap from 0.401 eV to 0.144 eV, increasing carrier concentration and mobility, resulting in an electrical conductivity of 1.66 × 106 S/m and an eZT of 0.757. Ge doping increased the Seebeck coefficient to −392.1 μV/K at 300 K and reduced the band gap to 0.09 eV, achieving an electronic ZT of 0.859 with low thermal conductivity (11 W/mK). Si doping enhanced stability and achieved an electrical conductivity of 1.627 × 106 S/m with an electronic thermal conductivity of 11.3 W/mK, improving thermoelectric performance. These findings established the potential of doped Mg3Sb2 as a highly efficient thermoelectric material, paving the way for future research and applications in sustainable energy solutions. [ABSTRACT FROM AUTHOR]