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

TL;DR

This study explores the thermoelectric and optoelectronic properties of Janus monolayer ZrXY (X=O, S; Y=S, Se), revealing its potential for advanced energy applications through first-principles calculations.

Contribution

It provides the first comprehensive analysis of ZrXY Janus monolayers' thermoelectric and optoelectronic properties using DFT and BTE methods.

Findings

High thermoelectric efficiency demonstrated

Impressive optoelectronic properties observed

Potential for energy conversion applications

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)