Optimal band structure for thermoelectrics with realistic scattering and bands

Abstract Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic mode...

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Autores principales:	Junsoo Park, Yi Xia, Vidvuds Ozoliņš, Anubhav Jain
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/21ce71989ead4d20b4d57eea804eef2f
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spelling	oai:doaj.org-article:21ce71989ead4d20b4d57eea804eef2f2021-12-02T16:35:54ZOptimal band structure for thermoelectrics with realistic scattering and bands10.1038/s41524-021-00512-w2057-3960https://doaj.org/article/21ce71989ead4d20b4d57eea804eef2f2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00512-whttps://doaj.org/toc/2057-3960Abstract Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic model band structures—upward-parabolic bands that inflect to an inverted-parabolic behavior—including cases of multiple bands. In contrast to common descriptors (e.g., quality factor and complexity factor), the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the bands. We establish that extremely anisotropic “flat-and-dispersive” bands, although best-performing in theory, may not represent a promising design strategy in practice. Critically, we determine optimum bandwidth, dependent on temperature and lattice thermal conductivity, from perfect transport cutoffs that can in theory significantly boost z T beyond the values attainable through intrinsic band structures alone. Our analysis should be widely useful as the thermoelectric research community eyes z T > 3.Junsoo ParkYi XiaVidvuds OzoliņšAnubhav JainNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Junsoo Park Yi Xia Vidvuds Ozoliņš Anubhav Jain Optimal band structure for thermoelectrics with realistic scattering and bands
description	Abstract Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic model band structures—upward-parabolic bands that inflect to an inverted-parabolic behavior—including cases of multiple bands. In contrast to common descriptors (e.g., quality factor and complexity factor), the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the bands. We establish that extremely anisotropic “flat-and-dispersive” bands, although best-performing in theory, may not represent a promising design strategy in practice. Critically, we determine optimum bandwidth, dependent on temperature and lattice thermal conductivity, from perfect transport cutoffs that can in theory significantly boost z T beyond the values attainable through intrinsic band structures alone. Our analysis should be widely useful as the thermoelectric research community eyes z T > 3.
format	article
author	Junsoo Park Yi Xia Vidvuds Ozoliņš Anubhav Jain
author_facet	Junsoo Park Yi Xia Vidvuds Ozoliņš Anubhav Jain
author_sort	Junsoo Park
title	Optimal band structure for thermoelectrics with realistic scattering and bands
title_short	Optimal band structure for thermoelectrics with realistic scattering and bands
title_full	Optimal band structure for thermoelectrics with realistic scattering and bands
title_fullStr	Optimal band structure for thermoelectrics with realistic scattering and bands
title_full_unstemmed	Optimal band structure for thermoelectrics with realistic scattering and bands
title_sort	optimal band structure for thermoelectrics with realistic scattering and bands
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/21ce71989ead4d20b4d57eea804eef2f
work_keys_str_mv	AT junsoopark optimalbandstructureforthermoelectricswithrealisticscatteringandbands AT yixia optimalbandstructureforthermoelectricswithrealisticscatteringandbands AT vidvudsozolins optimalbandstructureforthermoelectricswithrealisticscatteringandbands AT anubhavjain optimalbandstructureforthermoelectricswithrealisticscatteringandbands
_version_	1718383680131432448

Optimal band structure for thermoelectrics with realistic scattering and bands

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