High thermoelectric performance originating from the grooved bands in the ZrSe3 monolayer

TL;DR

This study demonstrates that ZrSe3 monolayer exhibits high thermoelectric efficiency (~2.4 ZT at 800K) due to its unique grooved electronic bands and low thermal conductivity, promising for electronic applications.

Contribution

The paper reveals the origin of high thermoelectric performance in ZrSe3 monolayer from grooved bands and provides detailed first-principles calculations of its transport properties.

Findings

High ZT value (~2.4 at 800K) achieved in ZrSe3 monolayer.

Grooved bands near the conduction band minimum enhance power factor.

Low lattice thermal conductivity contributes to thermoelectric efficiency.

Abstract

Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the quasiparticle self-energy correction and Boltzmann transport theory, the electronic transport properties of ZrSe3 monolayer are investigated, where the carrier relaxation time is accurately calculated within the framework of electron-phonon coupling. It is demonstrated that the high power factor of the monolayer can be attributed to the grooved bands near the conduction band minimum. Combined with the low lattice thermal conductivity obtained by solving the phonon Boltzmann transport equation, a considerable n-type ZT value of ~2.4 can be achieved at 800 K in the ZrSe3 monolayer.