Seebeck Coefficient Research Articles

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.

Correlation of Seebeck coefficient and selenization temperature in CuSe thin films grown on glass substrate

Copper selenide is emerging as a promising thermoelectric material that has the ability to harvest electricity from heat. In the present research work, copper selenide thin films were grown on glass substrate using thermal evaporation deposition technique. The phase transition from cubic to hexagonal structure was achieved by the selenization of grown samples at different temperatures (250, 300 and 350 °C) for 2 h. The phase, morphology and thermoelectric properties of the selenized CuSe thin films were studied using different characterization techniques. It was observed that the structural, morphological, and thermoelectric properties of the samples were modulated by varying the selenization temperature. XRD results suggested that as grown sample possessed a cubic phase but it transformed into hexagonal phase by selenization process. It was observed that Seebeck coefficient, electrical conductivity and power factor were modulated with the selenization temperature with maximum value of power factor (3.0 × 10−5±0.5 W m−1C−2) was obtained at optimal selinization temperature.

Phonon-charge carrier dynamics via grain-boundary phase in equilibrium reaction of higher manganese silicide/CNF hybrid composites

Higher manganese (TE) silicide (HMS), an eco-friendly, low-cost, and earth-abundant p-type thermoelectric material, exposes a Nowotny chimney-ladder crystal structure, obeying the 14th-electron rule. Here, a hybrid composite of a carbon nanofiber (CNF) and HMS was synthesized by vacuum melting followed by spark plasma sintering, and its thermoelectric performance were demonstrated. The incorporation of CNF with HMS notably enhances the Seebeck coefficient and decline the thermal conductivity without significantly affecting the carrier concentration and electrical conductivity due to the interfacial energy filtering effect. A maximum Seebeck coefficient of 307 μV/K was recorded for the 0.5% CNF composite with HMS, leading to accomplish a high-power factor of 1755.63 μW/mK2 at 803 K. Also, interfaces, grain boundaries, and dislocations leading to the high magnitude of strain, confirmed from HR-TEM and strain analysis, leads to decrease in lattice thermal conductivity to 1.95 W/mK. As a result, HMS attains the peak zT value of 0.64, suggesting that carbon-based composites are a promising way to boost the thermoelectric performance of HMS-based compounds.

The influence of anion size on the thermoelectric properties and Seebeck coefficient inversion in PDPP-4T

The influence of anion size on the thermoelectric properties and Seebeck coefficient inversion in PDPP-4T

Mechanically Adaptable High‐Performance p(SBMA‐MMA) Copolymer Hydrogel with Iron (II/III) Perchlorate for Wearable Thermocell Applications

AbstractQuasi‐solid‐state thermocells (QTECs) show promise as a power source for wearable devices by converting body heat into electricity. While significant progress has been made with p‐type elements for QTECs, challenges remain with their n‐type counterparts. Here, a high‐performance n‐type QTEC element is presented, using a copolymer hydrogel that outperforms conventional p‐type elements. This copolymer hydrogel combines hydrophilic zwitterionic sulfobetaine methacrylate (SBMA) for ionic conduction and hydrophobic methyl methacrylate (MMA) for structural stability. By increasing the MMA content from 35 to 100 wt.%, versatile control is achieved over the hydrogel's elastic modulus (72 kPa to 127.7 MPa) and tensile strength (54 kPa to 6.7 MPa). A high mechanical toughness of 7.2 MJ m−3 is also achieved at 68 wt.% MMA. The mechanically robust and high toughness p(SBMA‐MMA) hydrogel is then immersed in Fe(ClO4)2/3 solutions of different concentrations to evaluate its performance as an n‐type QTEC element. The hydrogel with 0.8 M Fe(ClO4)2/3 exhibits a high ionic Seebeck coefficient of −1.7 mV K−1, a power density of 1.1 mW m−2 K−2, and an elastic modulus of 1.6 MPa, which is similar to that of human skin. Finally, the optimized n‐type p(SBMA‐MMA) hydrogels demonstrate the potential application for wearable devices.

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

Abstract 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 Rs exceeded 0.98, the optimized structures converged to an Rs 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.

Investigation of electronic, optical and thermoelectric properties in orthorhombic perovskite SmFeO3

In this work, we have investigated the electronic, optical, and thermoelectric properties of orthorhombic perovskite SmFeO3 using density functional and Boltzmann transport theories, for renewable energy applications. The modeling of the exact electron exchange-correlation has been carried out using both Generalized Gradient Approximation (GGA) and a functional modified with Hubbard interactions. The spin-polarized calculations show that SmFeO3 adopts a G-type antiferromagnetic configuration. The studied compound's electronic band structure and density of states analysis reveal its p-type semiconductor behavior. Furthermore, the optical properties such as real ε1(ω) and imaginary ε2(ω) components of the dielectric function as well as other conventional optical parameters, were investigated. The results show that SmFeO3 is a promising material for optoelectronic applications. The calculated transport properties including the Seebeck coefficient (S), the electrical conductivity (σ/τ), the electronic thermal conductivity (k0/τ) and the electronic figure of merit (ZTe) show significant results. The studied perovskite is also a potential candidate for thermoelectric applications, due to its high Seebeck coefficient, reaching 2388 μV/K, and the large electronic figure of merit which is close to 1 at room temperature. To improve the thermoelectric performance of SmFeO3 material, we have studied the effect of both p-type and n-type doping on its thermoelectric behavior at different temperature values.

Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

Using first-principles calculations, self-consistent phonon theory and Boltzmann transport theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) properties of PbXSeF (X = Cu, Ag) compounds are comprehensive explored in the current work. The heterogeneous bonding characteristics along the in-plane and out-of-plane directions lead to low lattice thermal conductivities in PbXSeF (X = Cu, Ag) compounds. The low lattice thermal conductivity is primarily attributed to strong anharmonicity caused by the lone-pair electrons of Pb. Notably, the PbCuSeF compound, despite the lighter mass in comparison with PbAgSeF, exhibits relatively lower lattice thermal conductivity. Such finding can be attributed to the distortion introduced by Cu atom, which leads to strong quartic anharmonicity, and thereby suppressing the heat-carrying phonons through the rattling-like behavior of Cu atom. The lone-pair electrons of Pb2+ and the heterogeneous bonding characteristics in PbXSeF (X = Cu, Ag) compounds contribute the multi-valley band degeneracy, resulting the decoupling of Seebeck coefficient and electrical conductivity with carrier concentration while generating in a high power factor. Our current work not only illustrates the fundamental insights into the low lattice thermal conductivity and related anomaly of layered PbXSeF (X = Cu, Ag) compounds based on the four-phonon scattering and multiple carrier scattering rates, but also highlights the anisotropic feature of electronic and thermal transport properties.

Study of structural, magnetic, and physical properties in nano cobalt ferrite by computational analysis

Using the DFT+U method, we investigated the structural, magnetic, electronic, mechanical, thermal, optical, thermoelectric, and thermodynamic properties of the CoFe2O4 system. The GGA approximation was employed to calculate the exchange–correlation potential. The CoFe2O4 has a metallic bond and is ductile, as determined by Poisson’s and Pugh’s ratio mathematical calculations. Transport properties such as the figure of merit, thermal (k/τ) and electrical (σ/τ) conductivities, power factor, and Seebeck coefficient were computed to explain the thermal behavior of this spinel. Additionally, optical parameters like energy loss L(ω), absorption coefficient α(ω), dielectric constants ε(ω), optical conductivity σ(ω), reflectivity R(ω), extinction coefficient k(ω), and refractive index n(ω) are investigated. Lastly, we study how the magnetic phase transitions, magnetization, critical temperature, and specific heat capacity of this material are affected by an external magnetic field at constant pressure. Around the critical temperature, magnetic entropy and relative cooling capacity for various external magnetic fields are obtained.

Enhancing thermoelectric and radiation shielding performance of novel LaFe0.8Mn0.2Sb12 skutterudites for energy applications

We explore the structural, optoelectronic, and thermoelectric properties of LaFe0.8Mn0.2Sb12 skutterudites using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 0.55 eV and 1.8 eV for spin-up and down polarizations. Valence band maxima (VBM) and conduction band minima (CBM) lie on the gamma points, indicating direct band gaps for both spin channels. The band structure, density of states, and optical characteristics reveal that the material is a semiconductor. The optical reflectivity and complex dielectric function were calculated for a wide range of photon radiation to understand these compounds' optical properties. The transport parameters were investigated using electrical conductivity, thermal conductivity, the Seebeck coefficient, the power factor, the heat capacity, and the figure of merit determined using the Boltztrap code. The LaFe0.8Mn0.2Sb12 has a Seebeck coefficient of 5.77×10−6 V/K (Up), whereas the down channel has a 4.2×10−6 V/K. The highest figure of merit is 0.99, and as a result, the theoretical findings provide a robust foundation for upcoming experimental research. In this study, utilize the Phy-X program to evaluate the radiation shielding capabilities of LaFe0.8Mn0.2Sb12, focusing on critical parameters like mass attenuation coefficients (γmac) and half-value layers (γhvl), essential for optimizing protection against hazardous ionizing radiation. Computational study of energy-renewable and thermoelectric properties enables experimenters to investigate fresh applications for predicting photovoltaic materials with atomic-level accuracy.

Transported Entropy of Ions and Peltier Coefficients in 8YSZ and 10Sc1CeSZ Electrolytes for Solid Oxide Cells.

In this study, the transported entropy of ions for 8YSZ and 10Sc1CeSZ electrolytes was experimentally determined to enable precise modeling of heat transport in solid oxide cells (SOCs). The Peltier coefficient, crucial for thermal management, was directly calculated, highlighting reversible heat transport effects in the cell. While data for 8YSZ are available in the literature, providing a basis for comparison, the results for 10Sc1CeSZ show slightly smaller Seebeck coefficients but higher transported ion entropies. Specifically, at 700°C and an oxygen partial pressure of pO2=0.21 bar, values of SO2-*=52±10 J/K·F for 10Sc1CeSZ and SO2-*=48±9 J/K·F for 8YSZ were obtained. The transported entropy was also validated through theoretical calculations and showed minimal deviations when comparing different cell operation modes (O2||O2-||O2 and H2, H2O||O2-||O2). The influence of the transported entropy of the ions on the total heat generation and the partial heat generation at the electrodes is shown. The temperature has the greatest influence on heat generation, whereby the ion entropy also plays a role. Finally, the Peltier coefficients of 8YSZ for all homogeneous phases agree with the literature values.

Electrode-Dependent and Tunable Sub-to-Super-Linear Responsivity in Mott Material-Enabled Near-Infrared Photodetectors for Advanced Near-Sensor Image Processing.

Brain-like intelligence is ushering humanity into an era of the Internet of Perceptions (IoP), where the vast amounts of data generated by numerous sensing nodes pose significant challenges to transmission bandwidth and computing hardware. A recently proposed near-sensor computing architecture offers an effective solution to reduce data processing delays and energy consumption. However, a pressing need remains for innovative hardware with multifunctional near-sensor image processing capabilities. In this work, Mott material (vanadium dioxide)-based photothermoelectric near-infrared photodetectors are developed that exhibit electrode-dependent and tunable super-linear photoresponse (exponent α > 33) with ultralow modulation bias. These devices demonstrate an opto-thermo-electro-coupled phase transition, resulting in a large photocurrent on/off ratio (>105), high responsivity (≈500 A W-1), and well detectivity (≈3.9× 1012 Jones), all while maintaining rapid response speeds (τr = 2 µs and τd = 5 µs) under the bias of 1V. This electrode-dependent super-linear response is found to arise from the electron doping effect determined by the polarity of the Seebeck coefficient. Furthermore, the work showcases intensity-selective near-sensor processing and night vision pattern reorganization, even with noisy inputs. This work paves the way for developing near-sensor devices with potential applications in medical image preprocessing, flexible electronics, and intelligent edge sensing.

Thermoelectric Performance in Triplet‐Ground‐State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic

AbstractOver the past decade, polymer thermoelectric materials featuring flexibility, lightness, and bio‐friendliness have been paid increasing attention as promising candidates for waste heat recovery and energy generation. For a long time, the dominant approach to optimizing the thermoelectric performance of most organic materials is chemical doping, which, however, is not always ideal for practical applications due to its tendency to involve intricate processing procedure and trigger material and device instability. Currently, the pursuit of single‐component neutral thermoelectric materials without exogenous doping presents a compelling alternative. In this work, we designed and synthesized a high‐spin polymer material, PBBT‐TT, by simultaneously employing thieno[3,4‐b]thiophene (TbT) and benzo[1,2‐c : 4,5‐c′]bis[1,2,5]thiadiazole (BBT) units with pronounced proquinoidal characteristics, its analogue, PBBT‐T to demonstrate the effect of the TbT unit was also synthesized. The results indicate that because of the enhanced quinoidal resonance, increased spin density and strong intermolecular antiferromagnetic coupling, PBBT‐TT exhibits high intrinsic electrical conductivity and Seebeck coefficient, which showcases an outstanding power factor of 26.1 μW m−1 K−2 without doping. This achievement surpasses other neutral organic conjugated polymer and radical conductors, and is even comparable to some typical early‐stage doped polymers. Notably, PBBT‐TT exhibits remarkable ambient stability, retaining its initial thermoelectric performance over a 120‐day period. Our finding demonstrates that modulating the intermolecular spin interactions in open‐shell polymers through the introduction of strong proquinoidal units is an effective strategy for the development of doping‐free, intrinsically high‐performance polymer thermoelectric materials.

Thermoelectric Performance in Triplet-Ground-State Polymer Intrinsically Boosted by Enhanced Proquinoidal Characteristic.

Over the past decade, polymer thermoelectric materials featuring flexibility, lightness, and bio-friendliness have been paid increasing attention as promising candidates for waste heat recovery and energy generation. For a long time, the dominant approach to optimizing the thermoelectric performance of most organic materials is chemical doping, which, however, is not always ideal for practical applications due to its tendency to involve intricate processing procedure and trigger material and device instability. Currently, the pursuit of single-component neutral thermoelectric materials without exogenous doping presents a compelling alternative. In this work, we designed and synthesized a high-spin polymer material, PBBT-TT, by simultaneously employing thieno[3,4-b]thiophene (TbT) and benzo[1,2-c : 4,5-c']bis[1,2,5]thiadiazole (BBT) units with pronounced proquinoidal characteristics, its analogue, PBBT-T to demonstrate the effect of the TbT unit was also synthesized. The results indicate that because of the enhanced quinoidal resonance, increased spin density and strong intermolecular antiferromagnetic coupling, PBBT-TT exhibits high intrinsic electrical conductivity and Seebeck coefficient, which showcases an outstanding power factor of 26.1 μW m-1 K-2 without doping. This achievement surpasses other neutral organic conjugated polymer and radical conductors, and is even comparable to some typical early-stage doped polymers. Notably, PBBT-TT exhibits remarkable ambient stability, retaining its initial thermoelectric performance over a 120-day period. Our finding demonstrates that modulating the intermolecular spin interactions in open-shell polymers through the introduction of strong proquinoidal units is an effective strategy for the development of doping-free, intrinsically high-performance polymer thermoelectric materials.

Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties

Thermoelectric materials are best known for their prowess to transform the environment’s waste heat into electricity. In an endeavor to explore new thermoelectric prospects, in the present study, we investigate K2AuBi using density functional theory-based first-principles simulations. From our simulations, we find an intrinsically low lattice thermal conductivity of 0.43 W m−1 K−1 at 300 K in K2AuBi. Based on our detailed analysis, we find the reasons for such a low value of lattice thermal conductivity as, low phonon group velocities, short phonon lifetimes, anharmonicity in the lattice vibrations, and significant mean square displacements of K and Au atoms. The large mean square displacements hint at weak bonding and anharmonicity in the lattice vibrations, favoring more phonons scattering. We also find that the vibrations of K-atoms can be related to rattlers, conducive to low lattice thermal conductivity. Our simulations predict a high value, ∼784 μV K−1, of Seebeck coefficient at 700 K on account of the large density of states in the vicinity of Fermi level. Combining our computed lattice thermal conductivity with electrical transport properties, we obtain a high figure of merit, ZT∼ 1.04, at 700 K in K2AuBi.

Structural, Magnetic, and Transport Properties of Ti(Fe,Re)2Sn Heusler Alloys

AbstractThis 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.

Unveiling the recently synthesis noncentrosymmetric layered ASb3X2O12 (A = K, Rb, Cs, Tl; X = Se, Te) via first principles calculations

This study explores the structural, optical, and thermoelectric properties of non-centrosymmetric layered selenite and tellurite compounds KSb3Se2O12, RbSb3Se2O12, CsSb3Se2O12, TlSb3Se2O12, KSb3Te2O12, RbSb3Te2O12, CsSb3Te2O12, TlSb3Te2O12 to assess their potential for sustainable and renewable energy technologies. The selenite and tellurite compounds feature distinct non-centrosymmetric layered crystal structures, which are key to their unique optical and electronic properties. The materials display a layered structure without a center of symmetry, characterized by distinct atomic arrangements, and their band gaps vary depending on the constituent elements. For selenites, band gaps range from 2.97 eV to 3.19 eV, while for tellurites, they range from 2.75 eV to 3.02 eV, indicate their suitability for indirect semiconducting applications. The investigated materials exhibit high absorbance in the ultraviolet region, suggesting they are promising for solar cell applications. The energy loss function peaks at 14 eV, indicating minimal optical loss in the infrared and visible spectra. The static dielectric constants ε1(0) were calculated, showing variations based on the elemental composition. The response of ε2(ω) demonstrates strong interactions in the ultraviolet region, corresponding to electronic transitions from the valence to the conduction bands. Thermoelectric properties, evaluated with the BoltzTrap code using transport theory. The Seebeck coefficient of p-type semiconductors typically increases with temperature, but TlSb3Se2O12 shows an even greater increase, suggesting enhanced thermoelectric properties. Both selenites and tellurites have rising electrical conductivities, with ASb3Se2O12 peaking at 800 K. The Power Factor improves with temperature, reaching a peak for TlSb3Se2O12. These compounds exhibit favorable electrical conductivity and power factor, suggesting potential applications in thermoelectric systems. The figure of merit (ZT) values spanning from 0.90 to 1.51, with a maximum ZT value of 1.41 at 800 K, TlSb3Se2O12 shows great potential for high-temperature thermoelectric applications. These findings advance the understanding of non-centrosymmetric oxide materials and provide valuable insights for developing advanced materials for energy technologies.

Achieving High Thermoelectric Performance in Bi2(Te, Se)3 Thin Film with (00l)-Oriented by Incorporating Tellurization and Selenization Processes.

Flexible thermoelectric (TE) generators have received great attention as a sustainable and reliable option to convert heat from the human body and other ambient sources into electricity. This study provides a synthesis route that involves thermally induced diffusion to introduce Te and Se into Bi, fabricating an n-type Bi-Te-Se flexible thin film on a flexible substrate. This specific synthesis alters the crystal orientation (00l) of the thin film, improving in-plane electrical transportation and optimizing carrier concentration. Consequently, BixTeySe0.42 enhanced both the Seebeck coefficient and electrical conductivity, achieving a power factor of 17.1 μW cm-1 K-2 at room temperature. The TE device assembled with p-type Sb2Te3 exhibited exceptional flexibility with only a 26.2% change in resistance after 1000 times of bending at a radius of about 6 mm. The resistance change was further reduced to 7.5% after the application of a vinyl laurate coating. The fabricated TE device generated an ultrahigh output power of 792 nW with a temperature difference of 30 K.

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.

Compositionally restricted atomistic line graph neural network for improved thermoelectric transport property predictions

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 1019 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.