DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material

TL;DR

This study uses first-principles calculations to analyze Sr3AsN, revealing its stability, electronic structure, and promising thermoelectric properties with a figure of merit of 0.75 at 700 K.

Contribution

It provides the first detailed theoretical investigation of Sr3AsN's structural stability and thermoelectric transport properties, highlighting its potential as a thermoelectric material.

Findings

Sr3AsN is mechanically, energetically, and dynamically stable.

It has a direct bandgap of approximately 1.2 eV.

Maximum thermoelectric figure of merit is 0.75 at 700 K.

Abstract

Antiperovskite materials are well known for their high thermoelectric performance and gained huge research interest. Here, we report the structural stability and transport properties of Sr$_3$AsN from a precise first-principles study. The calculated equilibrium lattice parameters are in a good agreement with the available data. We find that Sr$_3$AsN is a mechanically, energetically and dynamically stable at ambient condition. Our calculated electronic structure indicates that it is a direct bandgap semiconductor, with a value ~1.2 eV. Sr-4d and N-2p orbitals mainly formulate the direct bandgap. This antiperovskite possesses a high Seebeck coefficient. Although its lattice thermal conductivity is comparatively low, electronic thermal conductivity is very high. The calculated maximum TE figure of merit is 0.75 at 700 K, indicating that it is a potential material for thermoelectric applications.