Thermoelectric transport in monolayer SnSe from first-principles calculations

TL;DR

This study uses first-principles calculations to analyze thermoelectric transport in monolayer SnSe, revealing higher lattice thermal conductivity and reduced anisotropy compared to bulk, with implications for thermoelectric efficiency.

Contribution

It provides the first detailed first-principles analysis of thermoelectric properties of monolayer SnSe, showing differences from bulk behavior and potential for improved performance with doping.

Findings

Lattice thermal conductivity of monolayer SnSe is higher than bulk.

Anisotropy in monolayer SnSe is reduced.

Better thermoelectric performance observed with electron doping.

Abstract

Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not coexist in complete bulk semiconductors because of the strong interaction between electrons and phonons. Introducing nanostructures into bulk thermoelectric materials has long been applying to allow for diverse phonon scattering mechanisms to reduce lattice thermal conductivity while keeping the electrical conductivity intact. However, some two-dimensional materials do the opposite. Here, we propose an example of monolayer SnSe introduced from recent newly researched bulk thermoelectric materials SnSe. Through first-principles electronic structure calculations and Boltzmann transport theory, we show that the lattice thermal conductivity of monolayer SnSe is instead higher than that of bulk SnSe, leading to a depressed thermoelectric figure of merit compared with bulk one. Besides, we also find the anisotropic level in monolayer SnSe is reduced, and better thermoelectric performance can be seen in electron doping.