Promising Thermoelectric Performance of Janus Monolayer ZrBrI

The Janus monolayers have recently attracted substantial interest due to their unique asymmetric structures and intriguing physical properties. In this work, we explore the thermoelectric properties of the Janus monolayer ZrBrI, using first-principles calculations and Boltzmann transport theory. We demonstrate that the system maintains good dynamic and thermal stability, as evidenced by the absence of imaginary phonon modes and small lattice fluctuation at a higher temperature of 600 K. The hybrid functional calculations reveal that the monolayer exhibits a relatively small indirect gap of 1.22 eV, and the energy bands near the conduction band minimum exhibit double degeneracy with weak dispersions, which is very beneficial for enhancing the n-type power factor. Meanwhile, a relatively lower lattice thermal conductivity is found due to strong lattice anharmonicity caused by the antibonding state and the symmetry breaking of the structure. Collectively, a larger ZT value of 3.9 at 600 K can be realized for the n-type Janus monolayer ZrBrI at an optimal concentration of 1.89×1013 cm−2, highlighting its promising thermoelectric application in the intermediate temperature region.