Theoretical Prediction of the Monolayer Hf2Br4 as Promising Thermoelectric Material

Abstract

The stability, electronic structure, electric transport, thermal transport and thermoelectric properties of the monolayer Hf2Br4 are predicted by using first principle calculations combined with Boltzmann transport theory. The dynamic stability of the monolayer Hf2Br4 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 Hf2Br4 is an indirect band gap semiconductor with a band gap of 1.31 eV. The lattice thermal conductivity of the monolayer Hf2Br4 is investigated and analyzed on phonon mode level. The calculation results of the electric transport explore the excellent electric transport properties of the monolayer Hf2Br4. The thermoelectric transport properties as a function of carrier concentration at three different temperatures are calculated. The study indicates that the monolayer Hf2Br4 can be an alternative, stable two-dimensional material with potential application in the thermoelectric field.