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Articles written in Bulletin of Materials Science

• 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.

• # Bulletin of Materials Science

Volume 46, 2023
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020