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Journal of Computational Electronics

Published in:

21-06-2023

Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

Authors: Anderson S. Chaves, Michele Pizzochero, Daniel T. Larson, Alex Antonelli, Efthimios Kaxiras

Published in: Journal of Computational Electronics | Issue 5/2023

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Abstract

Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A detailed understanding of energy transport at the nanoscale is thus of paramount importance for developing efficient thermoelectrics. Here, we provide a comprehensive overview of the methodologies adopted for the computational design and optimization of thermoelectric materials from first-principles calculations. First, we introduce density-functional theory, the fundamental tool to describe the electronic and vibrational properties of solids. Next, we review charge and thermal transport in the semiclassical framework of the Boltzmann transport equation, with a particular emphasis on the various scattering mechanisms between phonons, electrons, and impurities. Finally, we illustrate how these approaches can be deployed in determining the figure of merit of tin and germanium selenides, an emerging family of layered thermoelectrics that exhibits a promising figure of merit. Overall, this review article offers practical guidelines to achieve an accurate assessment of the thermoelectric properties of materials by means of computer simulations.

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Title: Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics
Authors: Anderson S. Chaves
Michele Pizzochero
Daniel T. Larson
Alex Antonelli
Efthimios Kaxiras
Publication date: 21-06-2023
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 5/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-023-02062-4

Electronic structure and optical and thermoelectric response of lead-free double perovskite BaMgLaBiO6: a first-principles study

Electronic transport computation in thermoelectric materials: from ab initio scattering rates to nanostructures

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Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

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Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Springer Professional "Wirtschaft"

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