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Volume 45 All articles Published: 9 March 2022 Article ID 0051
Prediction of thermoelectric performance for monolayer HfNI
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 calculatedby 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 ${\times}$ 10$^{18}$ cm$^{–3}$, the ZT$_{max}$ of n-type monolayer HfNI with TB-mBJ is 0.91 at 500 K.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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