Novel room-temperature full-Heusler thermoelectric material Li<sub>2</sub>TlSb

Guo, Siqi; Yue, Jincheng; Li, Junda; Liu, Yanhui; Cui, Tian

doi:10.1039/d3cp05612k

Cited by 3 publications

(1 citation statement)

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“…In this paradigm, ordered crystals preserve favorable electronic properties while demonstrating lattice thermal conductivity (κ L ) comparable to that of amorphous solids or glasses. Nonetheless, the pursuit of a net increase in the power factor (PF) poses a challenge to enhancing thermoelectric performance due to the strong coupling among electrical transport. , Therefore, a comprehensive exploration of the microscopic mechanisms governing thermal transport in crystalline semiconductors is vital for optimizing and controlling high-performance thermoelectric devices.…”

Section: Introductionmentioning

confidence: 99%

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃

Yue,

Zheng,

et al. 2024

ACS Appl. Mater. Interfaces

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We thoroughly investigated the anharmonic lattice dynamics and microscopic mechanisms of the thermal and electronic transport characteristics in orthorhombic o-CsCu 5 S 3 at the atomic level. Taking into account the phonon energy shifts and the wave-like tunneling phonon channel, we predict an ultralow κ L of 0.42 w/mK at 300 K with an extremely weak temperature dependence following ∼T −0.33 . These findings agree well with experimental values along with the parallel to the Bridgman growth direction. The κ L in o-CsCu 5 S 3 is suppressed down to the amorphous limit, primarily due to the unconventional Cu−S bonding induced by the p−d hybridization antibonding state coupled with the stochastic oscillation of Cs atoms. The nonstandard temperature dependence of κ L can be traced back to the critical or dominant role of wave-like tunneling of phonon contributions in thermal transport. Moreover, the p−d hybridization of Cu(3)−S bonding results in the formation of a valence band with "pudding-mold" and high-degeneracy valleys, ensuring highly efficient electron transport characteristics. By properly adjusting the carrier concentration, excellent thermoelectric performance is achieved with a maximum thermoelectric conversion efficiency of 18.4% observed at 800 K in p-type o-CsCu 5 S 3 . Our work not only elucidates the anomalous electronic and thermal transport behavior in the copper-based chalcogenide o-CsCu 5 S 3 but also provides insights for manipulating its thermal and electronic properties for potential thermoelectric applications.

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Section: Introductionmentioning

confidence: 99%

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃

Yue,

Zheng,

et al. 2024

ACS Appl. Mater. Interfaces

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Determination and understanding of the structural electronic dynamic elastic and optic properties of Li2GaSb and Li3Sb by density functional theory

Erden Gulebaglan,

Kilit Dogan

2024

Opt Quant Electron

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Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy

Ye,

Yu,

et al. 2024

npj Quantum Mater.

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Novel room-temperature full-Heusler thermoelectric material Li₂TlSb

Abstract: High lattice thermal conductivity stemming from the intrinsically ordered crystal and strong interatomic bonds tends to be seen as the bottleneck to achieving excellent thermoelectric properties in Full-Heusler (FH) semiconductors....

Cited by 3 publications

References 75 publications

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃

Determination and understanding of the structural electronic dynamic elastic and optic properties of Li2GaSb and Li3Sb by density functional theory

Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy

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Novel room-temperature full-Heusler thermoelectric material Li2TlSb

Abstract: High lattice thermal conductivity stemming from the intrinsically ordered crystal and strong interatomic bonds tends to be seen as the bottleneck to achieving excellent thermoelectric properties in Full-Heusler (FH) semiconductors....

Cited by 3 publications

References 75 publications

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S3

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu5S3

Determination and understanding of the structural electronic dynamic elastic and optic properties of Li2GaSb and Li3Sb by density functional theory

Excellent thermoelectric performance of Fe2NbAl alloy induced by strong crystal anharmonicity and high band degeneracy

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Product

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Novel room-temperature full-Heusler thermoelectric material Li₂TlSb

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃

Ultralow Glassy Thermal Conductivity and Controllable, Promising Thermoelectric Properties in Crystalline o-CsCu₅S₃