High-performance Thermoelectric Monolayer {\gamma}-GeSe and its Group-IV Monochalcogenide Isostructural Family

TL;DR

This study demonstrates that monolayer { extgamma}-GeSe and related group-IV monochalcogenides exhibit exceptional thermoelectric performance, with high ZT values up to 2.76, making them promising for medium-temperature thermoelectric applications.

Contribution

It provides the first comprehensive theoretical analysis of thermoelectric properties of monolayer { extgamma}-GeSe and its isostructural family using density functional theory and Boltzmann transport theory.

Findings

Monolayer { extgamma}-GeSe achieves ZT up to 2.76 at 600 K.

Rich electronic pocket states enhance conductivity.

Limited thermal conductivity contributes to high thermoelectric efficiency.

Abstract

Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications. Herein, we explored the thermoelectric performance of monolayer {\gamma}-GeSe and other isostructural {\gamma}-phase of group-IV monochalcogenides {\gamma}-GeX (X = S, Se and Te) using the density functional theory and the Boltzmann transport theory. A superb thermoelectric performance of monolayer {\gamma}-GeSe is revealed with figure of merit ZT value up to 1.13-2.76 for n-type doping at a moderate carrier concentration of 4.73-2.58x10^12 cm-2 between 300 and 600 K. This superb performance is rooted in its rich pocket states and flat plateau levels around the electronic band edges, leading to promoted concentrations and electronic conductivity, and limited thermal conductivity. Our work suggests that monolayer {\gamma}-GeSe is a promising candidate for high performance medium-temperature thermoelectric applications.