On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures

Due to the complex interplay between composition, synthesis parameters and the performance of thermoelectric materials, the optimization of thermoelectric materials needs to be complemented by modelling. A relatively simple and thus popular approach is the so called single parabolic band model, whic...

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Main Author: Johannes de Boor
Format: Article
Language:English
Published: Elsevier 2021-05-01
Series:Journal of Materiomics
Subjects:
Online Access:http://www.sciencedirect.com/science/article/pii/S2352847820305062
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spelling doaj-f93d0e483549417f8d4f6a1f2b98d7762021-03-17T04:15:05ZengElsevierJournal of Materiomics2352-84782021-05-0173603611On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structuresJohannes de Boor0Institute of Materials Research, German Aerospace Center (DLR), 51147, Koeln, GermanyDue to the complex interplay between composition, synthesis parameters and the performance of thermoelectric materials, the optimization of thermoelectric materials needs to be complemented by modelling. A relatively simple and thus popular approach is the so called single parabolic band model, which allows for an efficient optimization of the material properties and a benchmarking of different materials based on relatively few, well available experimental results. As complex band structures are common for high performance materials, single parabolic band modelling is also employed with apparent success for material systems where the underlying assumptions are not well fulfilled. In order to assess the validity of a single parabolic band analysis for such systems, the thermoelectric properties for two model systems are calculated: one with a single band that is twofold degenerate and one with a light and a heavy band. Even if the density of states masses and the scattering potentials are kept identical, the transport properties and in particular the Hall coefficients differ significantly, which leads to an incorrectly determined carrier concentration. As the carrier concentration is the base for the single parabolic band analysis, all the quantities obtained from it (optimum carrier concentration, effective mass, deformation potential) are determined incorrectly as well.http://www.sciencedirect.com/science/article/pii/S2352847820305062ThermoelectricsElectrical transportSingle parabolic band model
collection DOAJ
language English
format Article
sources DOAJ
author Johannes de Boor
spellingShingle Johannes de Boor
On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
Journal of Materiomics
Thermoelectrics
Electrical transport
Single parabolic band model
author_facet Johannes de Boor
author_sort Johannes de Boor
title On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
title_short On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
title_full On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
title_fullStr On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
title_full_unstemmed On the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
title_sort on the applicability of the single parabolic band model to advanced thermoelectric materials with complex band structures
publisher Elsevier
series Journal of Materiomics
issn 2352-8478
publishDate 2021-05-01
description Due to the complex interplay between composition, synthesis parameters and the performance of thermoelectric materials, the optimization of thermoelectric materials needs to be complemented by modelling. A relatively simple and thus popular approach is the so called single parabolic band model, which allows for an efficient optimization of the material properties and a benchmarking of different materials based on relatively few, well available experimental results. As complex band structures are common for high performance materials, single parabolic band modelling is also employed with apparent success for material systems where the underlying assumptions are not well fulfilled. In order to assess the validity of a single parabolic band analysis for such systems, the thermoelectric properties for two model systems are calculated: one with a single band that is twofold degenerate and one with a light and a heavy band. Even if the density of states masses and the scattering potentials are kept identical, the transport properties and in particular the Hall coefficients differ significantly, which leads to an incorrectly determined carrier concentration. As the carrier concentration is the base for the single parabolic band analysis, all the quantities obtained from it (optimum carrier concentration, effective mass, deformation potential) are determined incorrectly as well.
topic Thermoelectrics
Electrical transport
Single parabolic band model
url http://www.sciencedirect.com/science/article/pii/S2352847820305062
work_keys_str_mv AT johannesdeboor ontheapplicabilityofthesingleparabolicbandmodeltoadvancedthermoelectricmaterialswithcomplexbandstructures
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