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Prediction of thermoelectric performance for monolayer HfNI

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Abstract

The full-potential linearization enhanced plane wave method and the semi-classical Boltzmann theory are used to calculate the thermoelectric properties of monolayer HfNI. For monolayer HfNI, the bandgap, which is calculated by Tran–Blaha-modified Becke–Johnson (TB-mBJ), is larger than that of generalized gradient approximation. There is no imaginary frequency for the phonon band structure of monolayer HfNI, which guarantees its dynamic stability. Although monolayer HfNI has two heavy elements Hf and I atoms, due to the shrinkage effect of lanthanides the phonon gap of monolayer HfNI becomes wide and the phonon dispersion phase space decreases, which suppresses the three-phonon dispersion channel. Moreover, monolayer HfNI has a higher lattice thermal conductivity. Finally, when the carrier concentration is 5 × 1018 cm–3, the ZTmax of n-type monolayer HfNI with TB-mBJ is 0.91 at 500 K.

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Acknowledgements

This research was sponsored by the National Natural Science Foundation of China, under Grant U1404108 and U1804149, and Basic and Frontier Technology Research program of Henan (162300410056).

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Authors and Affiliations

  1. Zhengzhou Preschool Education College, Zhengzhou, 450000, China

    Hua Dai

  2. North China University of Water Resources and Electric Power, Zhengzhou, 450046, China

    Bin Xu

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  1. Hua Dai
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  2. Bin Xu
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Correspondence to Bin Xu.

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Dai, H., Xu, B. Prediction of thermoelectric performance for monolayer HfNI. Bull Mater Sci 45, 51 (2022). https://doi.org/10.1007/s12034-021-02634-9

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