Theoretical research on the thermoelectric conversion mechanism of Fujian Institute of Materials has made progress

Spin-orbit coupling (SOC), as one of the basic interactions in solid materials, has a significant known effect on the transport of electrons. However, its effect on phonons, the basic particles directly related to sound and heat conduction in solid materials, is still largely unknown. At present, all relevant researches have focused on how SOC affects the harmonicity of phonon transport in various materials, and there is little work to study the influence of SOC on the phonon anharmonicity and its consequences. For example, in the study of the thermoelectric properties of materials, people usually think that SOC only affects the resonance properties of phonons, so it can be ignored when calculating the lattice thermal conductivity.

With the support of the Nano Key Project of the Ministry of Science and Technology, the Strategic Leading Science and Technology Project of the Chinese Academy of Sciences, and the Foresight Leaping Project of the Haixi Research Institute, the Zhuang Wei research group of the State Key Laboratory of Structural Chemistry of the Fujian Institute of Material Structure of the Chinese Academy of Sciences theoretically studied The problem of how SOC affects phonon transport and thermoelectric efficiency in SnSe system with high thermoelectric conversion efficiency. Using first-principles calculations and Boltzmann transport equations, the team found that SOC greatly enhances the lattice thermal conductivity in the material (up to ~ 60%). Zhuang Wei's group also proposed for the first time that this enhancement stems from its effect on phonon anharmonics: SOC strengthens the interlayer Sn-Se bond by weakening the delocalized resonance bond network formed by the p orbits of the Se atoms, thus weakening Phonon anharmonics. The above research results were published in Nano Energy.

This result is the latest progress of Zhuang Wei's research group in the direction of thermoelectric research since 2016. Previous research results include the introduction of MoO2 nano-interlayers to significantly enhance the thermoelectric performance of MoS2 (Journal of Material Chemistry A, 5: 2004-2011 , 2016); the thermoelectric properties of WS2 are enhanced by titanium doping (Journal of Material Chemistry A, 4, 2016); the thermoelectric properties of GeSe are improved by alloying with AgSbSe2 (Angewandte Chemie International Edition, 56, 14113-14118, 2017) and P-type MoS2 with enhanced thermoelectric performance is realized by embedding VMo2S4 nano-inclusions (Journal of Physical Chemistry B, 122, 2, 713-720, 2018).

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