Thermoelectric Figure Of Merit Research Articles

2D-Penta-PdPS: Gate-Tunable and Thickness-Dependent Thermoelectric Transport.

Pentagonal two-dimensional (2D) materials are notable for unique properties derived from their Cairo pentagonal tiling topology. This study explores the thermoelectric potential of exfoliated penta-palladium-phosphorus-sulfur (PdPS) atomic layers, an air-stable 2D semiconductor with a puckered pentagonal low-symmetry structure, grown via chemical vapor transport (CVT). Thickness-dependent in-plane electrical conductivity (σ) and thermoelectric power factor (PF) of PdPS are investigated from 20-380 K, showing an increase in σ with thickness (11, 13, and 88-layer). Applying back-gate voltage (Vg) modulates the Fermi energy (EF), and as Vg decreases, the Seebeck coefficient (S) rises, achieving S of -700µVK-1 for 11-layer PdPS at -10V, significantly higher than the -400 µVK-1 for 88-layer PdPS. The PF increased with decreasing thickness, peaking at ≈50µW m-1K-2 for 11-layer PdPS, about twice than that of 88-layer PdPS. The high electron mobility (µe) in PdPS is confined to a narrow temperature range, peaking at 300 cm2Vs-1 at 100 K, marking the transition temperature from ionized impurity scattering to acoustic phonon scattering mechanism, consistent across all layer counts. This work highlights the significant impact of quantum confinement in ultrathin bodies in enhancing thermoelectric performance across a wide temperature range.

Data-driven prediction of higher-order structure in carbon nanotube films for high thermoelectric power factor

We optimized the higher-order structures and semiconducting purity of single-walled carbon nanotubes (SWCNTs) to enhance the thermoelectric power factor PF by combining the thermoelectric random stick network (TE-RSN) method and a genetic algorithm. The PF of the optimized films was increased approximately fivefold for initial random structures. In addition, while the random structures showed the maximum PF when the ratio of semiconducting to metallic SWCNTs R s exceeded 0.98, the optimized structures converged to an R s of approximately 0.9. The optimized structures exhibited an increased local density and the peak of alignment angle distribution, leading to an increase in both the electrical conductivity and the Seebeck coefficient. We interpreted the increase in the Seebeck coefficient using a serial model. The results indicated that the reduction in the number of contacts within the paths and the subsequent increase in temperature difference on semiconducting SWCNTs led to the increase in the Seebeck coefficient.

Enhanced thermoelectric power factor in BiSnTe alloy thin films via post-annealing: a structural and electrical study

Enhanced thermoelectric power factor in BiSnTe alloy thin films via post-annealing: a structural and electrical study

Thermoelectric power factor optimization in hydrothermally synthesized SnO2 nanoparticles by Cu doping

Thermoelectric power factor optimization in hydrothermally synthesized SnO2 nanoparticles by Cu doping

High temperature thermoelectric properties of BaxSr2−xFeCoO6 double perovskites

Abstract In this study, environmentally benign BaxSr2-xFeCoO6 (BSFC) double perovskites are synthesized via solid-state reaction route for high-temperature thermoelectric applications. The crystal structure and morphology of the ceramic samples are analyzed using XRD and SEM, respectively. Rietveld refinement of XRD data confirms a cubic structure with Pm3̅m space-group. High-temperature thermoelectric measurements exhibits that substituting Ba for Sr in Sr2FeCoO6 increases the Seebeck coefficient (S) but at the expense of the electrical conductivity (σ). The highest Seebeck coefficient of 117 μV/K has been observed in Ba0.5Sr1.5FeCoO6 at 910 K. Temperature-dependent electrical conductivity measurements indicates a semiconductor-to-metal like transition in all samples, with BSFC (x = 0.1) achieving the highest conductivity of 4 × 104 S m−1 at ∼623 K. The thermoelectric power factor has been enhanced by over 50% with Ba substitution in Sr2FeCoO6. Electron transport in these double perovskites is found to follow the small polaron hopping conduction mechanism.

Inclusion of 2D nanosheets on ZnSb matrix as a unique approach to improve its thermoelectric performance

Enhancing the thermoelectric performance has been made possible by the strategy of introducing an additional phase to the thermoelectric (TE) material. ZnSb: MoS2 nanocomposites are successfully prepared using the solid-state method and sintering. Structural and morphology analysis confirms the inclusion of MoS2 in the ZnSb matrix. The phonon scattering is greatly improved in nanocomposites with newly designed ZnSb: MoS2 interfaces without impairing electron transport. Homogeneous dispersion of MoS2 nanosheets in the ZnSb matrix modulates the carrier effective mass, which is aided by a considerably greater interfacial barrier. The energy filtering effect leads to a significantly higher Seebeck coefficient with strongly reduced phonon conductivity. The addition of MoS2 nanosheets improves the TE power factor (PF) of ZnSb over the temperature of 300 K–673 K. For the ZnSb: MoS2 nanocomposite with 10 wt% of MoS2 achieves a maximum PF of 419.67 μW/mK2 at 673 K, a value that is much greater than pristine ZnSb. It has been shown that zT can be significantly improved by enhancing power factor values and reducing thermal conductivity. A high value of 0.65 is achieved at 673 K for ZnSb:15 % MoS2, which is higher than that for pristine ZnSb. This study lays the path for enhancing the thermoelectric efficiency of p-type ZnSb using interfacial additive of 2D MoS2 nanosheets.

Enhanced Thermoelectric Performance of SnTe via Introducing Resonant Levels

SnTe has emerged as a non-toxic and environmentally friendly alternative to the high-performance thermoelectric material PbTe, attracting significant interest in sustainable energy applications. In our previous work, we successfully synthesized high-quality SnTe with reduced thermal conductivity under high-pressure conditions. Building on this, in this work, we introduced indium (In) doping to further decrease thermal conductivity under high pressure. By incorporating resonance doping into the SnTe matrix, we aimed to enhance the electrical transport properties while maintaining low thermal conductivity. This approach enhances the Seebeck coefficient to an impressive 153 μVK−1 at 735 K, marking a notable enhancement compared to undoped SnTe. Furthermore, we noted a substantial decrease in total thermal conductivity, dropping from 6.91 to 3.88 Wm−1K−1 at 325 K, primarily due to the reduction in electrical conductivity. The synergistic impact of decreased thermal conductivity and heightened Seebeck coefficient resulted in a notable improvement in the thermoelectric figure of merit (ZT) and average ZT, achieving approximately 0.5 and 0.22 in the doped samples, respectively. These advancements establish Sn1−xInxTe as a promising candidate to replace PbTe in thermoelectric applications, providing a safer and more environmentally sustainable option.

Elastic mechanical thermodynamic and thermoelectric properties of pristine and titanium doped Mg2Si: a density functional theory study

Herein, we report a systematic investigation of the effect of Titanium doping on the structural, elastic, mechanical, thermodynamic, and thermoelectric (TE) dynamics of Mg2Si Compounds using first-principle investigation. The present study has been carried out using the full potential linearized augmented plane wave method as implemented inWien2kcode undermBJexchange potentials. The investigations revealed that Mg2-xTixSi compounds have structural stability with cubic phase (Fm-3msymmetry) and possess degenerate semiconducting nature. The analysis of elastic constants revealed mechanical stability of the investigated compounds following Born criteria. Thermodynamic investigations have been carried out in the temperature range of 100-1500 K at zero pressure and the quantities like heat capacity, Debye temperature, Grüneisen constant, and thermal expansion coefficient have been critically analyzed. Lastly, the TE performance of Mg2-xTixSi compounds has been predicted by estimating the thermopower (S2σ) and TE figure of merit (zT) in the temperature range of 300-1500 K. The predicted value ofzTmaxfor Mg2-xTixSi compound is 0.67 at 800 K forx= 0.25 titanium content, suggesting materials promising application for TE energy harvesting and mechanical devices.

Effects of W alloying on the electronic structure, phase stability, and thermoelectric power factor in epitaxial CrN thin films

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.

Effect of magnetic entropy in the thermoelectric properties of Fe-doped Fe2VAl full-Heusler alloy

The effect of spin entropy on the transport of heat/charge carriers in the Fe-doped full-Heusler alloy Fe2+xVAl1-x with x = 0–0.1 has been studied through low-temperature magnetic and thermoelectric measurements. Magnetization (M) measurements confirm itinerant-electron weak-ferromagnetic behavior. A systematic increase of the magnetic transition temperature TC (from 40 K to 223 K) and of the saturation magnetization (from 0.13 to 0.41μB/Fe) with increasing Fe doping (from x = 0 to 0.1) is observed. Applying a magnetic field causes significant suppression of the Seebeck coefficient (S) and the entropy term (S/T) with a negative magnetoresistance near TC for all weak-ferromagnetic samples, demonstrating a clear effect of spin fluctuations. Analyzing M(T) and S(T), we rule out sizeable magnon drag contributions. A large spin fluctuations-induced enhancement in the thermoelectric power factor PF of about 18 % is achieved for x = 0.1 near TC when compared to measurements in a magnetic field of 7 T. The actual improvement in PF is even much higher, as the S shows a significant enhancement (about 34 %) compared to the estimated diffusion term of S(T) at TC. The number of point defects also increases with Fe doping, causing a significant reduction of the lattice thermal conductivity. This study demonstrates the role of spin fluctuations in enhancing the thermopower/thermoelectric performance of Fe-doped Fe2VAl and opens a vista for the strategy's applicability for various thermoelectric materials.

Exploration of structural, electrical, and thermoelectric properties of two-dimensional [formula omitted] in three phases through ab initio investigations

In this study, the structural, electrical, and thermoelectric properties for three phases of two-dimensional WTe2 have been investigated using first-principles study and semiclassic Boltzmann theory. The results of the electronic density of states have represented band gaps of 1.026, 1.021, and 1.048 eV for phase 1, phase 2, and phase 3, respectively. Furthermore, the largest value of the Seebeck coefficient at 300 K belonged to phase 2 with a value of 1585.21 μV/K at the chemical potential of 0.45 eV. In addition, the largest value of electrical conductivity per relaxation time was related to phase 1 at 300 K with the value of 3.42 × 1020Ω−1 m−1 s−1 at the chemical potential of -1.94 eV. Moreover, the largest value of the thermoelectric power factor per relaxation time occurred for phase 1 at 700 K with a value of 48.62 × 1016μW m−1 K−2 s−1 at the chemical potential of -1.17 eV.

Improving of thermoelectric figure of merit in Sr0.925Dy0.075TiO3 ceramics

Rare earth doped SrTiO3 is one of the most promising oxide materials meeting the safety and stability requirements for potential applications in thermoelectric converters. This work aims to assess the feasibility of engineering SrTiO3-based materials to improve their thermoelectric performance. A comparative analysis of the thermoelectric properties of Sr0.925Dy0.075TiO3 ceramic samples obtained from preliminarily mechanically activated Sr0.925Dy0.075TiO3 nano-powder by two methods – solid-state reaction synthesis and spark plasma sintering – was carried out. Significant differences in the morphology of the samples lead to significant differences in the temperature dependences of electrical resistivity and the Seebeck coefficient. Ceramics obtained by solid-state reaction synthesis exhibit lower porosity and lower electrical resistivity. The thermoelectric power factor of such ceramics is 2–3 times higher than that of samples obtained by spark plasma sintering. The obtained value of thermoelectric figure of merit ZT = 0.41 at T = 673 K for Sr0.925Dy0.075TiO3 is the highest value among n-type oxide thermoelectric ceramics at a given temperature and maintains a tendency to increase with increasing temperature.

Ultrahigh Electrical Conductivity in p-Type CsPbI2Br Perovskite Thin Films by Modulation Doping.

The widespread adoption of halide perovskites for application in thermoelectric devices, DC power generators, and lasers is hindered by their low charge carrier concentration. In particular, increasing their charge carrier concentration is considered the main challenge to serve as a promising room-temperature thermoelectric material. Efforts have been devoted to enhancing the charge carrier concentration by doping and composition engineering. However, the coupling between charge carrier concentration and mobility, along with the poor stability of these materials, impedes their development for thermoelectric applications. Herein, we demonstrate the successful increase in the charge carrier concentration of CsPbI2Br by forming a heterojunction structure with Cu2S via a facile spin-coating method. The excellent band alignment between two materials combined with a charge-transfer mechanism realizes the modulation doping, resulting in 8 orders of magnitude increase in carrier concentration from 1012 to 1020 cm-3 without detrimental effect on the carrier mobility of CsPbI2Br. The thermoelectric power factor of the heterostructured CsPbI2Br reached 6.6 μW/m·K2, which is 330 times higher than that of pristine CsPbI2Br. Furthermore, these films showed higher humidity stability than the control films. This study offers a promising avenue for increasing the charge carrier concentration of halide perovskites, thereby enhancing their potential for various applications.

Thermoelectric properties of InGaN/GaN superlattices structure with high indium composition quantum dots

High indium composition InGaN is a promising material for thermoelectric harvesting application, which can work at high temperature and extreme environments. Due to the strong composition segregation, high indium composition InGaN material usually forms localized quantum dots, which advantageously enhances the thermoelectric (TE) properties. In this research, the two-dimensional InGaN/GaN superlattices (SLs) structured TE material with high In composition of 35% quantum dots is first grown and characterized. Using open-circuit voltage measurement, the Seebeck coefficient (S) exhibits a high value of −571 μV/K. Analysis indicates this relatively high S value is related to the increased density of electron states near the Fermi level induced by the reduced dimensionality, resulting in a power factor of 11.83 × 10−4W/m·K2. The dense boundary between InGaN quantum dots also increases the interface phonon scattering, thereby suppressing the heat transportation and leading to a low thermal conductivity (k) value of 19.9 W/m·K. As a result, a TE figure of merit (ZT) value of 0.025 is demonstrated in the sample. This work first clarifies the impact of embedded quantum dots in InGaN/GaN SLs structure on TE properties. It is very conductive for the design and fabrication of low-dimensional GaN based TE device.

Enhanced thermoelectric power factor of magnetron Co-sputtered Pd-added Bi2Te3 thin films

The study on Pd-added Bi2Te3 thin films involved the preparation of these films using the co-magnetron sputtering technique. The process included fixing the Bi:Te (2:3) target at 30 W of pulsed dc-power while varying the Pd target on the sputtering power in a range of 0–12 W. All deposited film thicknesses were maintained at 500 nm. The investigation of the thermoelectric power factor (PF) of thin films with varying Pd-adding contents revealed interesting results. The Pd contents were increased by increasing the sputtering power on the Pd target. The PdTe2 phase was initiated, starting at 4 W of Pd sputtering power, resulting in a heterogeneous alloy of Bi2Te3 and PdTe2 phase. The increase in the Pd content led to a reduction in the electrical resistivity. At the same time, an appropriate Pd-adding concentration could cause the rise of the Seebeck coefficient and power factor. The maximum power factor of 3.06 mW m−1 K−2 (ρ = 14.63 μΩ m, S = −212 μV K−1) at room temperature was achieved on a Pd-added Bi2Te3 thin film (Pd-4W). This finding underscores the potential of Pd's most appropriate adding content into Bi2Te3 thin films for thermoelectric energy harvesting applications.

Novel Tl2GeX6 (X=Cl,Br) Double Perovskites for Solar Cell, Optoelectronic, and Thermoelectric Applications: A DFT Investigation

This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl2GeCl6 and Tl2GeBr6, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl2GeBr6 and 1.72 eV for Tl2GeCl6, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl2GeBr6 and 2.10 eV for Tl2GeCl6. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl2GeCl6 and Tl2GeBr6 strongly suggest the exceptional optical response of these materials. Notably, Tl2GeBr6 is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl2GeCl6 and Tl2GeBr6, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites.

N‐Type Molecular Thermoelectrics Based on Solution‐Doped Indenofluorene‐Dimalononitrile: Simultaneous Enhancement of Doping Level and Molecular Order

AbstractThe development of n‐type organic thermoelectric materials, especially π‐conjugated small molecules, lags far behind their p‐type counterparts, due primarily to the scarcity of efficient electron‐transporting molecules and the typically low electron affinities of n‐type conjugated molecules that leads to inefficient n‐doping. Herein, the n‐doping of two functionalized (carbonyl vs dicyanovinylene) indenofluorene‐based conjugated small molecules, 2,8‐bis(5‐(2‐octyldodecyl)thien‐2‐yl)indeno[1,2‐b]fluorene‐6,12‐dione (TIFDKT) and 2,2′‐(2,8‐bis(3‐alkylthiophen‐2‐yl)indeno[1,2‐b]fluorene‐6,12‐diylidene)dimalononitrile (TIFDMT) are demonstrated, with n‐type dopant N‐DMBI. While TIFDKT shows decent miscibility with N‐DMBI, it can be hardly n‐doped owing to its insufficiently low LUMO. On the other hand, TIFDMT, despite a poorer miscibility with N‐DMBI, can be efficiently n‐doped, reaching a respectable electrical conductivity of 0.16 S cm−1. Electron paramagnetic resonance measurements confirm the efficient n‐doping of TIFDMT. Based on density functional theory (DFT) calculations, the LUMO frontier orbital energy of TIFDMT is much lower, and its wave function is more delocalized compared to TIFDKT. Additionally, the polarons are more delocalized in the n‐doped TIFDMT. Remarkably, as indicated by the grazing‐incidence wide‐angle X‐ray scattering (GIWAXS), the molecular order for TIFDMT thin‐film is enhanced by n‐doping, leading to more favorable packing with edge‐on orientation and shorter π‐π stacking distances (from 3.61 to 3.36 Å). This induces more efficient charge transport in the doped state. Upon optimization, a decent thermoelectric power factor of 0.25 µWm−1K−2 is achieved for n‐doped TIFDMT. This work reveals the effect of carbonyl vs dicyanovinylene on the n‐doping efficiency, microstructure evolution upon doping and thermoelectric performance, offering a stepping stone for the future design of efficient n‐type thermoelectric molecules.

Analytical study of the thermoelectric properties in silicene

Theoretically, we investigate the thermoelectric (TE) properties namely, electrical conductivity (σ), diffusion thermopower (S d), power factor (PF), electronic thermal conductivity (κ e) and thermoelectric figure of merit (ZT) for silicene on Al2O3 substrate. TE coefficients are obtained by solving the Boltzmann transport equation taking account of the electron scattering by all the relevant scattering mechanisms in silicene, namely charged impurity (CI), short-range disorder (SD), intra- and inter-valley acoustic (APs) and optical (OPs) phonons, and surface optical phonons (SOPs). The TE properties are numerically studied as a function of temperature T (2–400K) and electron concentration n s(0.1–10 × 1012 cm−2). The calculated σ and S dare found to be governed by CIs at low temperatures (T< ∼ 10 K), similar to that in graphene. At higher T, they are found to be mainly dominated by the intra- and inter-valley APs. The resultant σ (S d) is found to decrease (increase) with increasing T, whereas PF remains nearly constant for T> ∼ 100 K. On the other hand, n s dependence shows that σ (S d) increases (decreases) with increasing n s; with PF relatively constant at lower n s and then decreases with increasing n s. At room temperature, the calculated σ (S d) in silicene is closer to that in graphene and about an order of magnitude greater (less) than that in monolayer (ML) MoS2. The κ e is found to be weakly depending on T and Wiedemann–Franz law is shown to be violated. We have predicted a maximum PF ∼3.5 mW m−1 K−2, at 300 K for n s = 0.1 × 1012 cm−2 from which the estimated ZT = 0.11, taking a theoretically predicted lattice thermal conductivity κ l = 9.4 Wm−1 K−1, is a maximum. This ZT is much greater than that of graphene and ML MoS2. The ZT is found to decrease with the increasing n s. The ZT values for other values of n s in silicene, at 300 K, also show much superiority over graphene, thus making silicene a preferred thermoelectric material because of its relatively large σ and very small κ l.

Synergistic effect of concentration and annealing on structural, mechanical, and room-temperature thermoelectric properties of n-type Ga-doped ZnO films

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.

Electronic structure and phonon transport properties of HfSe2 under in-plane strain and finite temperature

The electronic structure and phonon transport properties of HfSe2 under different in-plane strains at finite temperatures are systematically investigated by combining first-principles calculations with machine learning force field molecular dynamics simulations. Within a strain range of -3% to 3%, the electronic band gap value of HfSe2 varies between 0.39 and 0.87 eV. Under compressive strain, the conduction band minimum moves towards the Fermi level, with the distribution of electrons near the valence band maximum becoming more delocalized. This will reduce the scattering of electrons during the transport process, helping to improve the carrier mobility. Under tensile strain, the localization of the density of states near the valence band maximum is strengthened, accompanied by enhanced metallic properties of the Hf-Se bonds, which facilitates the enhancement of the thermoelectric power factor. Both compressive and tensile strains intensify the coupling of phonon normal modes with phonon scattering, and elevating the temperature amplifies this impact. The anharmonicity-induced reduction in phonon frequencies is especially pronounced for modes in the vicinity of the Debye frequency. This not only curtails the phonon lifetimes but also diminishes the lattice thermal conductivity through the enhancement of vibrational coupling among optical branches and the reduction of the group velocity in acoustic branches. These results demonstrate the synergistic effects of strain and temperature on the electronic structure and phonon transport of HfSe2.