UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

Einhorn, M; Williamson, BAD; Scanlon, DO; (2020) Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As). Journal of Materials Chemistry A 10.1039/d0ta00690d. (In press). Green open access

[thumbnail of d0ta00690d.pdf]
Preview
Text
d0ta00690d.pdf - Published Version

Download (1MB) | Preview

Abstract

High-efficiency earth-abundant thermoelectric materials present an environmentally friendly route for power generation via waste-heat harvesting. Whilst record thermoelectric efficiencies have been achieved in recent years, the leading materials tend to contain toxic and rare elements, including Pb, Te and Bi, which can be problematic commercially. In this study, the thermoelectric capabilities of two earth-abundant candidate thermoelectric materials LaZnOP and LaZnOAs have been investigated using density functional theory (DFT). The electronic structure and band alignment of both materials have been calculated using hybrid DFT including spin–orbit coupling effects, and indicate that both materials should be p-type dopable with highly mobile charge carriers. We analyse the vibrational properties and calculate the lattice thermal conductivity of LaZnOPn (Pn = P, As) using lattice dynamics and find both materials to exhibit highly anisotropic thermal transport, driven by differences in phonon lifetimes and group velocity. We calculate the electronic transport properties, including predicted ZTs, for LaZnOP and LaZnOAs and conclude that both LaZnOP and LaZnOAs are promising candidate materials for high-temperature thermoelectric applications. Furthermore, we provide insight into the effects of nanostructuring during processing on the thermoelectric potential of both materials.

Type: Article
Title: Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d0ta00690d
Publisher version: http://doi.org/10.1039/d0ta00690d
Language: English
Additional information: This work is licensed under a Creative Commons Attribution 3.0 International License. The images or other third party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/3.0/
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10095013
Downloads since deposit
59Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item