Single-layer XBi2Se4 (X = Sn Pb) with multi-valley band structures and excellent thermoelectric performance

Yao, Cenglin; Rao, Xiaoxiao; Fang, Wenyu; Sheng, Xiaofei; Su, Peng; Zhang, Pengcheng

doi:10.1016/j.ceramint.2023.05.085

Ceramics International

2023

DOI: 10.1016/j.ceramint.2023.05.085

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Single-layer XBi2Se4 (X = Sn Pb) with multi-valley band structures and excellent thermoelectric performance

Cenglin Yao

Xiaoxiao Rao

Wenyu Fang

et al.

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Cited by 8 publications

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Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂

Xia,

Sheng,

Qun

et al. 2024

Int J of Quantum Chemistry

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Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two‐dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first‐principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band‐gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p‐type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a‐ and b‐axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low‐lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a‐/b‐axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high‐performance TE transport with high figures‐of‐merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.

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Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂

Xia,

Sheng,

Qun

et al. 2024

Int J of Quantum Chemistry

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Research Progress on Transport Mechanisms of Materials with Intrinsically High Thermoelectric Performance

Song,

Zhao,

Dai

2024

Adv Quantum Tech

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Finding parent thermoelectric materials with a high figure of merit is a direction that people pursue. However, the interplay and constraints among the Seebeck coefficient, electrical conductivity, and thermal conductivity pose formidable challenges. In this review, the decoupling effect of anisotropic electronic energy band and multi‐valley band structures are initially introduced on the Seebeck coefficient and electrical conductivity. Subsequently, an overview of how materials with a host‐guest structure enable the coexistence of high electrical conductivity and low thermal conductivity through unique transport mechanisms is provided. Finally, deliberating on approaches to achieve intrinsic low lattice thermal conductivity, encompassing low dimensionality, low phonon group velocities, and substantial anharmonicity. Moreover, a detailed analysis is conducted to dissect the physical mechanisms through which strong higher‐order anharmonicity restricts lattice thermal transport. It is believed that this review serves as a guiding resource for the quest for and design of efficient thermoelectric materials.

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Simultaneous high thermoelectric and photocatalytic performance towards single-layer ZnX2S4 (X = Al, Ga, In)

Cheng,

Rao,

Fang

et al. 2023

FlatChem

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Single-layer XBi2Se4 (X = Sn Pb) with multi-valley band structures and excellent thermoelectric performance

Cited by 8 publications

References 53 publications

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂

Research Progress on Transport Mechanisms of Materials with Intrinsically High Thermoelectric Performance

Simultaneous high thermoelectric and photocatalytic performance towards single-layer ZnX2S4 (X = Al, Ga, In)

Contact Info

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Resources

About

Single-layer XBi2Se4 (X = Sn Pb) with multi-valley band structures and excellent thermoelectric performance

Cited by 8 publications

References 53 publications

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba2ZnAs2 and Ba2ZnSb2

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba2ZnAs2 and Ba2ZnSb2

Research Progress on Transport Mechanisms of Materials with Intrinsically High Thermoelectric Performance

Simultaneous high thermoelectric and photocatalytic performance towards single-layer ZnX2S4 (X = Al, Ga, In)

Contact Info

Product

Resources

About

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂

Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two‐Dimensional Ba₂ZnAs₂ and Ba₂ZnSb₂