Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe

Abstract

We examine the electronic and transport properties of a new phase PdSe monolayer with a puckered structure calculated by first-principles and Boltzmann transport equation. The spin−orbit coupling is found to play a negligible effect on the electronic properties of PdSe monolayer. The lattice thermal conductivity of PdSe monolayer exhibits remarkable anisotropic characteristic due to anisotropic phonon group velocity along different directions and its intrinsic structure anisotropy. The compromised electronic mobility despite a relatively low thermal conduction results in a moderate ZT value but significantly anisotropic thermoelectric performance in single-layer PdSe. The present work suggests that the remarkable thermal transport anisotropy of PdSe monolayer can be used for thermal management, and enhance the scope of possibilities for heat flow manipulation in PdSe based devices. The sizeable puckered cages and wiggling lattice implies it an ideal platform for ionic and molecular engineering for thermoelectronic applications.

Graphical abstract

Keywords

2D materials / first-principles calculations / phonon

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Declarations

The authors declare that they have no competing interests and there are no conflicts.

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1354-7 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1354-7.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 22022309) and the Natural Science Foundation of Guangdong Province, China (No. 2021A1515010024), the University of Macau (Nos. SRG2019-00179-IAPME and MYRG2020-00075-IAPME), and the Science and Technology Development Fund from Macau SAR (No. FDCT-0163/2019/A3). This work was performed in part at the High-Performance Computing Cluster (HPCC) which is supported by Information and Communication Technology Office (ICTO) of the University of Macau.

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