Key Takeaways & Executive Findings
- •• • Record-high thermoelectric figure of merit ZT = 0.81 at 750 K in BaZrS3(1−x)Se3x (x=0.25), surpassing all previously reported perovskite materials and wide-band-gap semiconductors (Eg > 1.5 eV). This breakthrough enables waste-heat recovery in mid-temperature (500–750 K) industrial streams where conventional narrow-gap thermoelectrics suffer from thermal degradation. • • Isovalent Se alloying reduces lattice thermal conductivity from 2.07 to 0.99 W m−1 K−1 at room temperature (a 52% reduction) while electron mobility remains nearly unchanged, demonstrating effective decoupling of charge and heat transport. This decoupling is critical for maintaining high power factor while suppressing thermal losses, a key bottleneck in thermoelectric material design. • • The material is composed exclusively of earth-abundant, eco-friendly elements (Ba, Zr, S, Se), offering a sustainable alternative to toxic and scarce heavy-metal tellurides (e.g., Bi2Te3, PbTe) for large-scale thermoelectric applications. • • The synthesis via flux-assisted solid-state method yields single-phase samples with up to 25% Se content (x=0.25), confirming the feasibility of scalable production. The thermal stability up to 750 K ensures operational reliability in practical devices, unlike halide perovskites which decompose above 400 K.
Abstract
High-performance thermoelectric materials are typically narrow-band gap semiconductors. Here, by decoupling charge and heat transport in BaZrS3 with a band gap of about 1.9 eV, we made the emerging chalcogenide perovskite a high-performance thermoelectric material with only earth-abundant elements. Our first-principles calculations indicate that the high ionicity of BaZrS3 renders the electrons to propagate mainly through the Zr-4d orbitals, so that isovalent alloying Se on S sites minimally affects its charge transport while effectively suppressing lattice thermal conductivity. Using a flux-assisted solid-state method, we synthesized single-phase BaZrS3(1−x)Se3x samples with 0 ≤ x ≤ 0.25. As an indicator of decoupled charge and heat transport, the electron mobility is found barely degraded with increasing Se content, while the thermal conductivity is significantly reduced from 2.07 to 0.99 W m−1 K−1 at room temperature. This results in a record-high ZT of 0.81 at 750 K, a value never achieved for materials with band gaps greater than 1.5 eV, and the highest among all perovskite materials. Our work not only underscores the potential of wide band gap semiconductors as high-performance thermoelectric materials, but also demonstrates the strategy of decoupling the charge and heat transport for enhancing their thermoelectric performance.
1. Introduction
Thermoelectric conversion, which directly harvests electricity from heat, is an important strategy in clean energy technology. Its efficiency hinges critically on the dimensionless figure of merit ZT = S2σT/(κL + κe), where S, σ, T, κL, and κe denote Seebeck coefficient, electrical conductivity, absolute temperature, lattice, and electronic thermal conductivity, respectively. The inherent coupling of these parameters imposes a fundamental bottleneck for enhancing the ZT value. Decades of research have pursued decoupling strategies such as doping, band engineering, phonon scattering, and more recently, high-entropy alloying and nanocomposition. Yet traditional materials like Bi2Te3 and PbTe are still the workhorses in terms of industrial applications of thermoelectric materials. The quest for high-ZT (desirably earth-abundant and eco-friendly) thermoelectric materials demands simultaneously low thermal conductivity and high power factor (PF = S2σ), which still appears to be a triad rarely achieved in known materials.
Perovskite materials with a chemical formula of ABX3 typically possess large band gaps (>1.5 eV) if A and B are not transition metal elements. They are classified according to anion species into oxides (X = O), halides (X = Cl, Br or I), and chalcogenides (X = S). While oxide variants such as SrTiO3 demonstrate cost-effectiveness and oxidation resistance, their practical thermoelectric applications are fundamentally constrained by high lattice thermal conductivity (κ > 10 W m−1 K−1 at 300 K). In sharp contrast, halide perovskites achieve ultralow lattice thermal conductivity (κ < 1 W m−1 K−1 at 300 K), but undergo hygroscopic degradation and thermal decomposition above 400 K, rendering them unsuitable for device implementation. Chalcogenide perovskites present a strategically balanced alternative, synergizing the merits of both systems. The inherent softness of chalcogenide bonds induces strong anharmonic phonon scattering, yielding intrinsically low thermal conductivity (κ = 1.5–2.5 W m−1 K−1 at room temperature) comparable to that of Bi2Te3, while maintaining robust thermal stability up to 750 K. This work demonstrates that by decoupling charge and heat transport via isovalent alloying, BaZrS3 achieves record-high thermoelectric performance, addressing the long-standing challenge of wide-band-gap semiconductors.
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Xiaowei Wu, Guorui Xiao, Qingfeng Song, Chen Ming, Dudi Ren, Shengqiang Bai, Lidong Chen, Yi-Yang Sun (2026). High-performance perovskite thermoelectrics in BaZrS3 via decoupling of charge and heat transport. SCIENCE CHINA Materials. https://doi.org/10.1007/s40843-025-3948-7
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Frequently Asked Questions
What is the maximum operating temperature of BaZrS3(1−x)Se3x and how does it compare to halide perovskites?
The material exhibits robust thermal stability up to 750 K, as demonstrated in this study. In contrast, halide perovskites undergo thermal decomposition above 400 K, rendering them unsuitable for device implementation. This high-temperature stability is critical for thermoelectric applications in industrial waste-heat recovery, where temperatures often exceed 500 K.
How does the Se alloying affect the electron mobility and lattice thermal conductivity?
With 25% Se content (x=0.25), the lattice thermal conductivity is reduced by nearly 50% from 2.07 to 0.99 W m−1 K−1 at room temperature, while electron mobility is barely degraded. This decoupling of charge and heat transport is attributed to the high ionicity of BaZrS3, where electrons propagate mainly through Zr-4d orbitals with minimal contribution from anions, making the charge transport insensitive to anion substitution.
What is the record ZT value and at what temperature is it achieved?
A record-high ZT of 0.81 is achieved at 750 K for BaZrS3(1−x)Se3x with x=0.25. This is the highest value reported among all perovskite materials and among materials with band gaps greater than 1.5 eV.
What are the scalability and cost implications of the flux-assisted solid-state synthesis method?
The flux-assisted solid-state method yields single-phase samples with up to 25% Se content, indicating a scalable and potentially cost-effective production route. The use of earth-abundant elements (Ba, Zr, S, Se) further reduces material costs compared to conventional thermoelectrics like Bi2Te3 and PbTe, which contain scarce and toxic elements.
How does the thermal conductivity of BaZrS3(1−x)Se3x compare to state-of-the-art thermoelectric materials?
At room temperature, the lattice thermal conductivity of BaZrS3(1−x)Se3x (x=0.25) is 0.99 W m−1 K−1, which is comparable to that of Bi2Te3 (typically ~1.5 W m−1 K−1) and significantly lower than oxide perovskites like SrTiO3 (κ > 10 W m−1 K−1). This low thermal conductivity, combined with high power factor, contributes to the high ZT.
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