Flat phonon modes driven ultralow thermal conductivities in Sr3AlSb3 and Ba3AlSb3 Zintl compounds

Searching for compounds with intrinsic low lattice thermal conductivity has been proven a successful strategy for achieving high thermoelectric performance. Herein, employing density functional theory calculations combined with electron and phonon Boltzmann transport theories, we report that Sr3AlSb...

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Veröffentlicht in:Applied physics letters 2022-04, Vol.120 (14)
Hauptverfasser: Yang, Zhaoyu, Min, Jingjing, Dong, Tieshuan, Wen, Weiru, Feng, Zhenzhen, Yang, Gui, Yan, Yuli, Zeng, Zaiping
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container_end_page
container_issue 14
container_start_page
container_title Applied physics letters
container_volume 120
creator Yang, Zhaoyu
Min, Jingjing
Dong, Tieshuan
Wen, Weiru
Feng, Zhenzhen
Yang, Gui
Yan, Yuli
Zeng, Zaiping
description Searching for compounds with intrinsic low lattice thermal conductivity has been proven a successful strategy for achieving high thermoelectric performance. Herein, employing density functional theory calculations combined with electron and phonon Boltzmann transport theories, we report that Sr3AlSb3 and Ba3AlSb3 within the Zintl 3–1–3 compositional family exhibit record low thermal conductivities of 0.78 and 0.55 W/mK at room temperature, respectively. These low thermal conductivities are rooted in low-energy optical phonon modes with strong anharmonicity and the emergence of high-energy flat optical phonon modes with zero contribution to the lattice thermal conductivity. Heavier cationic atoms are found to soften low-lying optical phonon modes, which enhance phonon scattering and, therefore, favor a lower thermal conductivity. These combined characteristics lead to high and balanced figure of merit values around 2.3 for Zintl Ba3AlSb3 at both optimal p-type and n-type doping and high temperature. Our work highlights the important role of flat optical phonon modes on designing promising thermoelectric materials with intrinsic low thermal conductivity.
doi_str_mv 10.1063/5.0084138
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source AIP Journals Complete; Alma/SFX Local Collection
subjects Anharmonicity
Applied physics
Conductivity
Density functional theory
Figure of merit
Heat conductivity
Heat transfer
High temperature
Lattice vibration
Phonons
Room temperature
Thermal conductivity
Thermoelectric materials
title Flat phonon modes driven ultralow thermal conductivities in Sr3AlSb3 and Ba3AlSb3 Zintl compounds
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