Comparative investigation of the thermoelectric transport properties of Janus ZrS2Se and ZrS3 bilayers

Comparative investigation of the thermoelectric transport properties of Janus ZrS2Se and ZrS3 bilayers

Blog Article

Inspired by the recent experimentally realized few-layers of ZrS3, we investigate the thermoelectric properties of ZrS3 and Janus ZrS2Se bilayers by first-principles calculations.Our calculations display that the room-temperature lattice thermal conductivities of Janus ZrS2Se bilayer are 2.57 and 2.62 W/mK in the Tweezers x and y directions, which results from its stronger anharmonic phonon scattering with the disordered vibrations along in-plane direction.Besides, a high p-type power factor is also predicted in Janus ZrS2Se bilayer Cayenne because of the groove-like bands and orbital degeneracy on the top of valence bands.

Combining a superior power factor with a low lattice thermal conductivity, the optimal ZT values are 2.21 and 1.43 at 300 K for p-type and n-type doped Janus ZrS2Se bilayer.These results indicate that Janus ZrS2Se bilayer is a promising low-temperature thermoelectric material.