CuAlTe$_2$: A promising bulk thermoelectric material

TL;DR

This study investigates the thermoelectric properties of CuAlTe$_2$, revealing its potential as an efficient bulk thermoelectric material with promising electronic characteristics for device applications.

Contribution

The paper provides a comprehensive theoretical analysis of CuAlTe$_2$'s electronic and thermoelectric properties, highlighting its potential advantages over similar materials.

Findings

CuAlTe$_2$ is a direct band gap semiconductor.

Both n-type and p-type CuAlTe$_2$ exhibit good thermoelectric properties.

CuAlTe$_2$ shows comparable thermoelectric performance to CuGaTe$_2$.

Abstract

Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors evaluated based on the Tran-Blaha modified Becke-Johnson potential. The heavy and light band combination found near the valence band maximum (VBM) drive these materials to possess good thermoelectric properties. Among the studied compounds, CuAlTe$_2$ is found to be more promising, in comparison with CuGaTe$_2$, which is reported to be an efficient thermoelectric material with appreciable figure of merit. Another interesting fact about CuAlTe$_2$ is the comparable thermoelectric properties possessed by both $n-$ type and $p-$ type carriers, which might attract good device applications and are explained in detail using the electronic structure calculations.