The use of strain to tailor electronic thermoelectric transport properties: A first principles study of 2H-phase CuAlO2

TL;DR

This study uses first principles calculations to explore how applying strain to 2H-phase CuAlO2 can modify its electronic and thermoelectric properties, revealing potential for tailored high-temperature thermoelectric applications.

Contribution

It demonstrates that strain can significantly alter thermoelectric properties of CuAlO2, including enabling n-type power factors surpassing p-type, providing a new approach for material optimization.

Findings

Strain affects thermoelectric properties variably, sometimes detrimentally or beneficially.

Strain can induce n-type power factors higher than p-type.

Physical explanations involve transport distribution and mode analysis.

Abstract

Using first principles calculations, the use of strain to adjust electronic transport and the resultant thermoelectric (TE) properties is discussed using 2H phase CuAlO2 as a test case. Transparent oxide materials, such as CuAlO2, a p-type transparent conducting oxide (TCO), have recently been studied for high temperature thermoelectric power generators and coolers for waste heat. Given TCO materials with relative ease of fabrication, low cost of materials, and non-toxicity, the ability to tailor them to specific temperature ranges, power needs, and size requirements, through the use of strain opens an interesting avenue. We find that strain can have a significant effect on these properties, in some cases detrimental and in others beneficial, including the potential for n-type power factors larger than the highest p-type case. The physical reasons for this behavior are explained in the terms of the thermoelectric transport distribution and the Landauer distribution of modes.