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

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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 x and y directions, which results from its stronger anharmonic phonon scattering with the disordered vibrations Military Helicopter along in-plane direction.Besides, a high p-type power factor is also predicted in Janus ZrS2Se bilayer 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 Slot Car 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.