Potential Thermoelectric Material Research Articles

Two-dimensional Be2P4 as a promising thermoelectric material and anode for Na/K-ion batteries.

Incredibly effective and flexible energy conversion and storage systems hold great promise for portable self-powered electronic devices. Owing to their large surface area, exceptional atomic structures, superior electrical conductivity and good mechanical flexibility, two-dimensional (2D) materials are recognized as an attractive option for energy conversion and storage application. In this work, we examined the stability, electronic, thermoelectric and electrochemical aspects of a novel 2D Be2P4 monolayer by adopting density functional theory (DFT). The Be2P4 monolayer exhibits a direct semiconductor gap of 0.9 eV (HSE06), large Young's modulus (∼198 GPa), high carrier mobility (∼104 cm2 V-1 s-1) and a low excitonic binding energy of 0.11 eV. Our calculated findings suggest that Be2P4 shows a lattice thermal conductivity of 1.02 W m K-1 at 700 K, resulting in moderate thermoelectric performance (ZT ∼ 0.7), encouraging its use in thermoelectric materials. In addition, a higher adsorption energy of -2.28 eV (-2.52 eV) and less diffusion barrier of 0.22 eV (0.17 eV) for Na(K)-ion batteries promote fast ion transport in the Be2P4 monolayer. This material also shows a high specific capacity and superior energy density of 8460 W h kg-1 (8883 W h kg-1) for Na(K)-ion batteries. Thus, our results offer insightful information for investigating potential thermoelectric and flexible anode materials based on the Be2P4 monolayer.

Investigation on the electrical and thermal properties of Cr-doped FeSe2 alloys

FeSe2 is a p-type semiconductor with a narrow band gap, which can be considered a potential thermoelectric material. Herin, the electrical and thermal properties of Cr-doped FeSe2, Fe1-xCrxSe2 (x = 0, 0.03, 0.06, and 0.09), polycrystalline alloys are investigated. All compositions show single-phase marcasite structures of FeSe2 with gradual decreases in lattice parameters with Cr doping x. With increasing x, the electrical conductivity gradually increases from 13 (x = 0) to 46 S/cm (x = 0.09), owing to a large increase in carrier concentration originated from the substitution of Cr2+ and Cr3+ at the Fe site. However, the magnitude of Seebeck coefficient decreases considerably at 300 K, resulting in decrease in power factor. In addition, the density-of-state effective mass decreases significantly from 6.0 m0–1.04 m0. At 700 K, the decrease in Seebeck coefficient is less severe. Although the total and lattice thermal conductivity decrease at all temperatures owing to additional phonon scattering of the extrinsic Cr ions, a thermoelectric figure of merit, zT, generally decreases compared to that of the pristine sample due to power factor decrease at 300 K. Meanwhile, a slight increase of zT to 0.11 is observed for x = 0.06 at 700 K.

Vacancy Suppression and Resonant Level Rendering Extraordinary Power Factor in Sn0.99In0.01Te/Tourmaline Composite.

SnTe, as a potential medium-temperature thermoelectric material, reaches a maximum power factor (PF)usually above 750K, which is not conducive to continuous high-power output in practical applications. In this study, PF is maintained at high values between 18.5 and 25µWcm-1K-2 for Sn0.99In0.01Te-xwt% tourmaline samples within the temperature range of 323 to 873K, driving the highest PFeng of 1.2Wm-1K-1 and PFave of 22.5µWcm-1K-2, over 2.5 times that of pristine SnTe. Such an extraordinary PF is attributed to the synergy of resonant levels and Sn vacancy suppression. Specifically, the Seebeck coefficient increases dramatically, reaching 88µVK-1 at room temperature. Meanwhile, by Sn vacancy suppression, carrier concentration, and mobility are optimized to ≈1019cm-3 and 740cm2V-1s-1, respectively. With the tourmaline compositing, Sn vacancies are further suppressed and the thermal conductivity simultaneously decreases, with the minimum lattice thermal conductivity of 0.9W m-1 K-1. Finally, the zT value ≈0.8 is obtained in the Sn0.99In0.01Te sample. The peak of the power output density reaches 0.89W cm-2 at a temperature difference of 600K. Such SnTe alloys with high and "temperature-independent" PF will offer an option for realizing high output power in thermoelectric devices.

Origin of low lattice thermal conductivity in promising ternary PbmBi2S3+m (m = 1–10) thermoelectric materials

Ternary Pb-Bi-S compounds emerge as potential thermoelectric materials owing to low thermal conductivity, but the origin of their intrinsic low lattice thermal conductivities lacks further investigation. Herein, a series of ternary PbmBi2S3+m (m = 1–10) compounds are synthesized and their crystal structure evolutions with increasing m values are clearly unclosed. The room-temperature lattice thermal conductivities in PbBi2S4, Pb3Bi2S6 and Pb6Bi2S9 can reach at 0.57, 0.56 and 0.80 W m−1 K−1, respectively, outperforming other ternary sulfur-based compounds. Theoretical calculations show that the low lattice thermal conductivities in PbmBi2S3+m (m = 1–10) mainly originate from soft phonon dispersion caused by strong lattice anharmonicity, and both asymmetric chemical bond and lone pair electrons (Pb 6s2 and Bi 6s2) can favorably block phonon propagation. Furthermore, the elastic measurements also confirm relatively low sound velocities and shear modulus, and the Grüneisen parameter (γ) calculated by sound velocities can reach at 1.67, 1.85 and 1.94 in PbBi2S4, Pb3Bi2S6 and Pb6Bi2S9, respectively. Finally, the intrinsic low lattice thermal conductivities in PbmBi2S3+m (m = 1–10) contribute to promising thermoelectric performance, and the maximum ZT values of 0.47, 0.38 and 0.45 can be achieved in undoped PbBi2S4, Pb3Bi2S6 and Pb6Bi2S9, respectively.

Boosting Thermoelectric Performance of PbBi2 Te4 via Reduced Carrier Scattering and Intensified Phonon Scattering.

Materials with low intrinsic lattice thermal conductivity are crucial in the pursuit of high-performance thermoelectric (TE) materials. Here, the TE properties of PbBi2 Te4-x Sex (0 ≤ x ≤ 0.6) samples are systematically investigated for the first time. Doping with Se in PbBi2 Te4 can simultaneously reduce carrier concentration and increase carrier mobility. The Seebeck coefficient is significantly increased by doping with Se, based on the density functional theory calculation, it is shown to be due to the increased bandgap and electronic density of states. In addition, the lattice strain is enhanced due to the difference in the size of Se and Te atoms, and the multidimensional defects formed by Se doping, such as vacancies, dislocations, and grain boundaries, enhance the phonon scattering and reduce the lattice thermal conductivity by about 37%. Finally, by using Se doping to reduce carrier concentration and thermal conductivity, a large ZTmax = 0.56 (at 574K) is achieved for PbBi2 Te3.5 Se0.5 , which is around 64% larger than those of the PbBi2 Te4 pristine sample. This work not only demonstrates that PbBi2 Te4 is a potential medium temperature thermoelectric material, but also provides a reference for enhancing thermoelectric properties through defect and energy band engineering.

High-Throughput Strategies in the Discovery of Thermoelectric Materials.

Searching for new high-performance thermoelectric (TE) materials that are economical and environmentally friendly is an urgent task for TE society, but the advancements are greatly limited by the time-consuming and high cost of the traditional trial-and-error method. The significant progress achieved in the computing hardware, efficient computing methods, advance artificial intelligence algorithms, and rapidly growing material data have brought a paradigm shift in the investigation of TE materials. Many electrical and thermal performance descriptors are proposed and efficient high-throughput (HTP) calculation methods are developed with the purpose to quickly screen new potential TE materials from the material databases. Some HTP experiment methods are also developed which can increase the density of information obtained in a single experiment with less time and lower cost. In addition, machine learning (ML) methods are also introduced in thermoelectrics. In this review, the HTP strategies in the discovery of TE materials are systematically summarized. The applications of performance descriptor, HTP calculation, HTP experiment, and ML in the discovery of new TE materials are reviewed. In addition, the challenges and possible directions in future research are also discussed.

Facile synthesize and enhanced thermoelectric performance of PbS with Cl doping and PbSe alloying

Besides inferior conversion efficiency, the widespread application of thermoelectric materials currently faces the challenges of the rare and high cost of constituent elements, complex and time-consuming synthesis. Therefore, it is urgent to develop facile synthesized methods and high-performance thermoelectric materials consisting of elements with earth-abundance and low cost. Meeting above partial requirement, lead sulfide (PbS) recently was identified as a potential thermoelectric material to substitute current commercial PbTe. In this paper, a one-step high-pressure method was employed to facile and fast synthesis of PbS. Trace Cl doping tunes the carrier concentration of PbS effectively, which optimizes the electrical transport properties. Further PbSe alloying sharply reduces the thermal conductivity of PbS. Therefore, an enhanced zT∼1.0 @ 700 K was obtained for PbS doped with 0.3 at% Cl and alloyed with 25 at% PbSe, which is comparable to the commercially applied PbTe. These results indicate that high-pressure combing with Cl-doping and PbSe-alloying provide a facile method and strategy to fabricate high-performance PbS-based thermoelectric materials.

Augmented near-room-temperature power factor of homogenously grown thermoelectric ZnO films

Future applications in power generation for wearable and portable electronics or active cooling for chips will benefit from near-room-temperature thermoelectric performance enhancement. Ga-doped ZnO (GZO) thin films are potential thermoelectric materials as they have the advantages of high cost-effectiveness, low toxicity, excellent stability, and high optical transparency. Inserting a ZnO buffer layer between the sapphire substrate and GZO thin films could contribute to optimizing carrier mobility and further improving electrical transport properties. However, thermoelectric performance at near-room-temperature ranges still needs to be promoted for practical applications. In this present study, ZnO single-crystal slices were directly selected as substrates for homogenously growing GZO thin films to further modify the substrate–film interface. The high Hall mobility of 47 cm2 V−1 s−1 and weighted mobility of 75 cm2 V−1 s−1 could be realized, resulting in better electrical transport performance. Consequently, the homogenously grown GZO thin films possessed competitively prominent power factor values of 333 μW m−1 K−2 at 300 K and 391 μW m−1 K−2 at 373 K. This work offers an effective avenue for optimizing the thermoelectric properties of oxide-based thin films via homogenous growth.

Decomposed defect formation energy for analysis of doping process: The case of n-type and p-type doping of β-FeSi2

Defect formation energy governs the thermodynamics of a specific dopant within the host material. Here, we introduce an approach to decomposing the defect formation energy into intuitive components, each representing a distinct physical step in the process of defect formation. Through this approach, we illustrate that adhering solely to conventional criteria, such as ionic radius, may overlook potential dopants. Taking β-FeSi2, a promising high-temperature thermoelectric material, as an example, we demonstrate that non-intuitive chemical interactions can play a more significant role in lowering the defect formation energy. As a result, Ir on Fe site is found to exhibit unexpected low defect formation energy among the 26 candidate dopants and has been employed in experiment to enhance the thermoelectric figure of merit of n-type β-FeSi2. The understanding gained from this work could be of general interest for addressing the doping limit issue for other potential thermoelectric materials.

Exploring properties of organometallic double perovskite (CH3NH3)2AgInCl6: A novel material for energy conversion devices

Distinct types of materials are being explored for usage in thermoelectric (TE) and photovoltaic (PV) systems in order to alleviate the energy problem. In order to create nontoxic, more stable, and best-performance energy convergence devices, the state-of-the-art hybrid halide double perovskites (HHDPs) compound has been identified as a potential TE material and potential replacement for hazardous lead. We have proposed a new HHDP material (CH3NH[Formula: see text]AgInCl6 and performed its theoretical investigation via the full potential linear augmented plane wave (FP-LAPW) method. The computational results show that the studied compound exhibits a direct bandgap of 3.708[Formula: see text]eV and has exceptional PV characteristics in the ultraviolet (UV) region. The obtained thermodynamic (TD) characteristics confirm that the titled compound is thermally stable at various temperatures and pressures. At 300 K, the examined HHDP material has the highest ZT (=2.23) in the p-region. Materials with higher ZTe values are substantially more important for generating electrical energy through waste heat. The ZTe result validates the use of these materials in TE devices at ambient temperature. The parameters of this compound have been computed for the first time. This study identifies (CH3NH[Formula: see text]AgInCl6 as a novel HHDP compound. Through an in-depth exploration of its properties, this study offers valuable insight for further research with potential applications in clean energy systems.

Enhancement of the thermoelectric performance of half-metallic full-Heusler Mn2VAl alloys via antisite defect engineering and Si partial substitution

A half-metallic full-Heusler Mn2VAl alloy is a potential p-type thermoelectric material that can directly generate electricity from waste heat via the Seebeck effect. For practical use, the Seebeck coefficient S of Mn2VAl should be increased while maintaining a high electrical conductivity σ from its half-metallic character. Herein, we achieved this objective through antisite defect engineering. Theoretically, it was predicted that the S was maximized by regulating partial density of states of majority-spin sp-electrons through the control of the fraction of antisite defect, fAD, between V and Al atoms in Mn2VAl. Experimentally, a significant increase in S and a slight decrease in σ were observed for an Mn2VAl sample with an optimal fAD = 33%, enhancing the thermoelectric power factor PF by 2.7 times from an Mn2VAl sample with fAD = 14%. Furthermore, we combined the antisite defect engineering with a partial substitution method. An Mn2V(Al0.96Si0.04) sample with fAD = 33% exhibited the highest PF = 4.5 × 10−4 W·m−1·K−2 at 767 K among the samples. The maximum dimensionless figure-of-merit zT of the Mn2V(Al0.96Si0.04) sample with fAD = 33% was measured to be 3.4 × 10−2 at 767 K, which is the highest among the p-type half-metallic full-Heusler alloys.

Enhancing Thermoelectric Performance in P-Type Sb2Te3-Based Compounds Through Nb─Ag Co-Doping with Donor-Like Effect.

P-type Sb2Te3 has been recognized as a potential thermoelectric material for applications in low-medium temperature ranges. However, its inherent high carrier concentration and lattice thermal conductivity led to a relatively low ZT value, particularly around room temperature. This study addresses these limitations by leveraging high-energy ball milling and rapid hot-pressing techniques to substantially enhance the Seebeck coefficient and power factor of Sb2Te3, yielding a remarkable ZT value of 0.55 at 323K due to the donor-like effect. Furthermore, the incorporation of Nb─Ag co-doping increases hole concentration, effectively suppressing intrinsic excitations ≈548K while maintaining the favorable power factor. Simultaneously, the lattice thermal conductivity can be significantly reduced upon doping. As a result, the ZT values of Sb2Te3-based materials attain an impressive range of 0.5-0.6 at 323K, representing an almost 100% improvement compared to previous research endeavors. Finally, the ZT value of Sb1.97Nb0.03Ag0.005Te3 escalates to 0.92 at 548K with a record average ZT value (ZTavg) of 0.75 within the temperature range of 323-573K. These achievements hold promising implications for advancing the viability of V-VI commercialized materials for low-medium temperature application.

First-principles study of the structural, mechanical, dynamical, and transport properties of Cs2NaInX6[X = Br,I] for thermoelectric applications

Thermoelectricity generation techniques utilized for conversion of waste heat into electric power are currently gaining prominence. It is necessary that for improved efficiency, the materials used for such applications should have a high thermoelectric figure of merit (ZT) and appropriate stability. In this study, the properties of Cs2NaInX6 double perovskites (DPs) were examined using a first-principles approach to ascertain their suitability as thermoelectric materials. The findings revealed that the materials are mechanically stable according to the Born stability criteria for cubic crystals. They were also observed to be anisotropic given isotropic values of 0.702 and 0.662 for Cs2NaInBr6 and Cs2NaInI6 DPs respectively. Phonon calculations indicate soft modes at the Brillouin zone boundary and center (Γ) for Cs2NaInI6 DP, which suggests ferroelectric and anti-ferroelectric distortions. Similarly for Cs2NaInBr6 DP, the soft modes were exclusively found at the BZ center (Γ), suggesting ferroelectric distortion. The transport coefficient properties calculated are used for the determination of the ZT values. The calculated values of ZT at ambient temperature are of the order 1.0 for all the DPs which is high enough for thermoelectric applications suggesting that they may be potential thermoelectric materials

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X = Co, Rh, Ir) using density functional theory (DFT). We performed the spin-polarized DFT calculations at the general gradient approximation (GGA) level and confirmed the ground state non-magnetic configuration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the vis–UV region with 105 cm−1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature specific heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated TE efficiency using GGA+SOC formalism at T = 1200 K are ZT∼1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential TE materials to operate at high temperature.

Exploring the physical properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskites for solar cell applications by first-principles calculations

In this study, we have determined the structural, electronic, optical, mechanical, and thermoelectric properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskite materials using the density functional theory (DFT). The phonon dispersion curves and formation energy shows that both the materials are dynamically stable and experimentally can be synthesized. The electronic band structure exhibits the semiconductor nature of both materials with direct energy band gap values of 1.35 eV and 1.64 eV for Rb2TlCoF6 and Cs2TlCoF6, respectively. The calculated optical properties of both studied materials exhibit remarkable properties such as high absorption coefficients, low reflectivity, and minimum energy loss function. The calculation of thermoelectric properties shows that Cs2TlCoF6 is a potential thermoelectric material with an improved electronic figure of merit of 0.14 at 800 K, which increases with temperature to a value of 0.25 at 1000 K. We have also investigated the efficiency of our perovskite materials by using the spectroscopic limited maximum efficiency (SLME). The computed results strongly suggest that Ae2TlCoF6 (Ae = Rb, Cs) compounds hold great promise as potential candidates for solar cellapplications.

Dilute Sc/Y doping in SnTe for efficient charge transport modulation and high thermoelectric performance

As a highly potential environmental-friendly medium-temperature thermoelectric material, pure SnTe exhibits relatively poor performance due to its intrinsic high carrier concentration and large energy offset between the two valence bands. In the present work, dilute Sc/Y doping is innovatively adopted to synergistically decrease carrier concentration and achieve strong band convergence. The Hall measurement results indicate that 3 % Y doping realizes the lowest carrier concentration of 2.6 × 1019 cm−3 in SnTe. Sc and Y have similar effects in promoting band convergence, with their effects second only to toxic Hg elements at the same doping concentration. The effective decoupling of electrical and thermal transport parameters results in a high average ZT of 0.453 for Sn0.975Sc0.025Te sample, which is 103 % higher than that of pure SnTe. In addition, with Li2Te alloying to regulate carrier concentration, high-performance temperature range could be adjusted, which is more conducive to dealing with different temperature scenarios. The role of Sc/Y doping disclosed in this work provides more options for further improving the performance of SnTe-based materials.

Realizing the Ultralow Lattice Thermal Conductivity of Cu3SbSe4 Compound via Sulfur Alloying Effect.

Cu3SbSe4 is a potential p-type thermoelectric material, distinguished by its earth-abundant, inexpensive, innocuous, and environmentally friendly components. Nonetheless, the thermoelectric performance is poor and remains subpar. Herein, the electrical and thermal transport properties of Cu3SbSe4 were synergistically optimized by S alloying. Firstly, S alloying widened the band gap, effectively alleviating the bipolar effect. Additionally, the substitution of S in the lattice significantly increased the carrier effective mass, leading to a large Seebeck coefficient of ~730 μVK-1. Moreover, S alloying yielded point defect and Umklapp scattering to significantly depress the lattice thermal conductivity, and thus brought about an ultralow κlat ~0.50 Wm-1K-1 at 673 K in the solid solution. Consequently, multiple effects induced by S alloying enhanced the thermoelectric performance of the Cu3SbSe4-Cu3SbS4 solid solution, resulting in a maximum ZT value of ~0.72 at 673 K for the Cu3SbSe2.8S1.2 sample, which was ~44% higher than that of pristine Cu3SbSe4. This work offers direction on improving the comprehensive TE in solid solutions via elemental alloying.

First-principles calculations to investigate structural, electronic, optical and thermoelectric properties of novel double perovskite Cs2CeAgX6 (X = Cl, Br) for optoelectronic and thermoelectric applications

The present study unveils physical characteristics, including elastic parameters, phonon dispersion, electronics, optical, and thermoelectrics behavior’s novel double perovskite Cs2CeAgX6(X = Cl, Br) by performing FP-LAPW computational approach. The mechanical stability of studied compounds has been addressed rigorously, and both compounds are ductile, revealing their potential for the fabrication of optoelectronic and thermal devices. Moreover, the phonon dispersion advocated about dynamical stability of the Cs2CeAgX6(X = Cl, Br) compounds. Both studied compounds have shown a wider band gap, a clear signature of a semiconductor nature. Spin-polarized electronicband structure's outcomes as well as electronic density of states have been computed using TB-mBJ approximation.Moreover, Cs2CeAgBr6 offers a reduced gap rather then Cs2CeAgCl6. The photo response analysis shows that Cs2CeAgBr6 can absorb various ultraviolet (UV) and visible electromagnetic radiations. Henceforth, Cs2CeAgBr6 is found to be a more suitable aspirant for optoelectronic device fabrication. Regarding composites' thermoelectric behaviour, the Seebeck coefficient reflects that studied materials are hole-based semiconductors computed by the BoltzTrap code. Cs2CeAgCl6 has shown a higher thermal conductivity magnitude than Cs2CeAgBr6, so It's a potential thermoelectric material devices and allied applications.

Bridgman grown CuSbS2 single crystal and its application as photodetector and potential thermoelectric material

Crystal of copper antimony disulphide (CuSbS2) measuring 4.5 cm in length and 0.8 cm in diameter was successfully grown using the vertical Bridgman technique (VBT). The orthorhombic unit cell structure and pure CuSbS2 phase of the grown crystal was confirmed by the powder X-ray diffraction and was well supported by Raman spectra. The stoichiometry of the grown crystal was confirmed by energy dispersive X-ray analysis and field emission scanning electron microscopy revealed that crystal is grown by layer growth mechanism. The Raman spectra has shown the presence of peak at 319.32 cm−1 corresponding to Sb-S bonds whereas peaks at 445.03 cm−1 and 257.27 cm−1 corresponds to S-S and Cu-S bonds. The photoluminescence spectra taken at room temperature with 488 nm excitation wavelength displays emission in different regions of the visible spectrum. Optical absorbance spectra shows that CuSbS2 single crystal possess direct bandgap of 1.57 eV which is suitable for solar cell application. The Seebeck coefficient is positive over the entire temperature range, demonstrating the sample's p-type semiconducting nature and corroborates our Hall effect measurements. Using electrical conductivity and lattice thermal conductivity values we calculated thermoelectric figure of merit i.e., ZT whose value comes nearly 0.988 at 503 K which stands in competition with reported values of the other grown crystal. Thermogravimetric (TG) curve has shown two step decomposition at four different heating rates of 5, 10, 15 and 20 K/min which is also confirmed from DTG (differential thermogravimetric analysis) curves. At room temperature, the I-V characteristics of prepared CuSbS2 single crystal photodetector are measured for parallel to plane and perpendicular to plane configuration, with various biasing voltages at 50 mW/cm2. At room temperature, a bias voltage of 0.1 V with a light intensity of 50 mW/cm2 yields responsivity and detectivity of 30 mA/W and 32.84 × 106 Jones for ⊥ to plane, which is comparable to the reported values of other materials.

High-Throughput Screening of High-Performance Thermoelectric Materials with Gibbs Free Energy and Electronegativity.

Thermoelectric (TE) materials are an important class of energy materials that can directly convert thermal energy into electrical energy. Screening high-performance thermoelectric materials and improving their TE properties are important goals of TE materials research. Based on the objective relationship among the molar Gibbs free energy (Gm), the chemical potential, the Fermi level, the electronegativity (X) and the TE property of a material, a new method for screening TE materials with high throughput is proposed. This method requires no experiments and no first principle or Ab initio calculation. It only needs to find or calculate the molar Gibbs free energy and electronegativity of the material. Here, by calculating a variety of typical and atypical TE materials, it is found that the molar Gibbs free energy of Bi2Te3 and Sb2Te3 from 298 to 600 K (Gm = -130.20~-248.82 kJ/mol) and the electronegativity of Bi2Te3 and Sb2Te3 and PbTe (X = 1.80~2.21) can be used as criteria to judge the potential of materials to become high-performance TE materials. For good TE compounds, Gm and X are required to meet the corresponding standards at the same time. By taking Gm = -130.20~-248.82 kJ/mol and X = 1.80~2.21 as screening criteria for high performance TE materials, it is found that the Gm and X of all 15 typical TE materials and 9 widely studied TE materials meet the requirement very well, except for the X of Mg2Si, and 64 pure substances are screened as potential TE materials from 102 atypical TE materials. In addition, with reference to their electronegativity, 44 pure substances are selected directly from a thermochemical data book as potential high-performance TE materials. A particular finding is that several carbides, such as Be2C, CaC2, BaC2, SmC2, TaC and NbC, may have certain TE properties. Because the Gm and X of pure substances can be easily found in thermochemical data books and calculated using the X of pure elements, respectively, the Gm and X of materials can be used as good high-throughput screening criteria for predicting TE properties.