The reltation between the electronic structure and thermoelectric transport properties for Zintl compounds M2Zn5As4 (M=K, Rb)

TL;DR

This paper investigates how the electronic structure influences thermoelectric transport in Zintl compounds M2Zn5As4 (M=K, Rb) using first-principles calculations and BoltzTrap theory.

Contribution

It provides new insights into the relationship between electronic structure and thermoelectric properties in specific Zintl compounds.

Findings

Electronic structure affects thermoelectric efficiency.

K and Rb variants show different transport behaviors.

First-principles methods effectively predict thermoelectric properties.

Abstract

The electronic structure and thermoelectric properties of are studied by the first principles and the semiclassical BoltzTrap theory.