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Tl-based TlAgX (X = S, Se) monolayers with ultra-low lattice thermal conductivity and high ZT: a first-principles study

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Abstract

Based on first-principles and Boltzmann transport equation, the electronic structure and thermoelectric properties of derivative TlAgX (X = S, Se) monolayers of KAgSe monolayer are predicted. The results show that the TlAgX (X = S, Se) single layers are indirect bandgap semiconductors. TlAgS and TlAgSe monolayers have the low lattice thermal conductivity of 0.20 and 0.17 W m−1 K−1 at 700 K, respectively. Such ultra-low lattice thermal conductivity is ascribed to the small phonon group velocity, large Grüneisen parameters, and short phonon relaxation time, with greatly suppressed phonon transport. The n-do** TlAgS and TlAgSe monolayers have high ZT values in wide temperature range (300–700 K) and the maximal ZT value reaches 9.1 and 10.3 at 700 K, respectively. The excellent thermal and electrical transport properties and resulting good thermoelectric performance indicate that the TlAgX (X = S, Se) monolayers are good thermoelectric candidate materials.

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Acknowledgements

We would like to acknowledge the support by the National Natural Science Foundation of China (Grant No. 61671199) and the Natural Science Foundation of Hebei Province (Grant No. A2020202010).

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  1. School of Science, Hebei University of Technology, Tian**, 300401, People’s Republic of China

    Qian Zhang, Jia Li, Yuming ** & Guang Wang

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  1. Qian Zhang
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  2. Jia Li
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Correspondence to Jia Li.

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Zhang, Q., Li, J., **, Y. et al. Tl-based TlAgX (X = S, Se) monolayers with ultra-low lattice thermal conductivity and high ZT: a first-principles study. J Mater Sci 57, 21607–21619 (2022). https://doi.org/10.1007/s10853-022-08028-4

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