Excellent thermoelectric performance and impressive optoelectronic properties of Janus monolayer of ZrXY(X=O, S) (Y=S, Se)

Abstract

Lower-dimensional TMDC materials are suitable for thermoelectric applications for their specific quantum confinement and being distinct in the density of states (DOS). Here we investigated thermoelectric parameters of the 2D TMDC monolayer of ZrXY ((X=O, S,) (Y=S, Se)) by using Density Functional Theory (DFT) combined with Boltzmann Transport Equation (BTE)