| Summary: | The stability, electronic structure, electric transport, thermal transport and thermoelectric properties of the monolayer Hf<sub>2</sub>Br<sub>4</sub> are predicted by using first principle calculations combined with Boltzmann transport theory. The dynamic stability of the monolayer Hf<sub>2</sub>Br<sub>4</sub> is verified by phonon band dispersion, and the thermal stability is revealed by ab initio molecular dynamics simulations. The electronic structure calculation indicates that the monolayer Hf<sub>2</sub>Br<sub>4</sub> is an indirect band gap semiconductor with a band gap of 1.31 eV. The lattice thermal conductivity of the monolayer Hf<sub>2</sub>Br<sub>4</sub> is investigated and analyzed on phonon mode level. The calculation results of the electric transport explore the excellent electric transport properties of the monolayer Hf<sub>2</sub>Br<sub>4</sub>. The thermoelectric transport properties as a function of carrier concentration at three different temperatures are calculated. The study indicates that the monolayer Hf<sub>2</sub>Br<sub>4</sub> can be an alternative, stable two-dimensional material with potential application in the thermoelectric field.
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