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Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys
Since there are still research interests in the physical properties of quasi-binary thermoelectric [Formula: see text] alloys, with X, Y = Si, Ge, Sn, we present an ab initio analysis that yields the relative formation energy and effective masses of the conduction bands, in the whole compositional r...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7529947/ https://www.ncbi.nlm.nih.gov/pubmed/33004898 http://dx.doi.org/10.1038/s41598-020-73277-9 |
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author | Guerra, Juan M. Mahr, Carsten Giar, Marcel Czerner, Michael Heiliger, Christian |
author_facet | Guerra, Juan M. Mahr, Carsten Giar, Marcel Czerner, Michael Heiliger, Christian |
author_sort | Guerra, Juan M. |
collection | PubMed |
description | Since there are still research interests in the physical properties of quasi-binary thermoelectric [Formula: see text] alloys, with X, Y = Si, Ge, Sn, we present an ab initio analysis that yields the relative formation energy and effective masses of the conduction bands, in the whole compositional range x. We base our calculations on the full-relativistic Korringa, Kohn and Rostocker (KKR) Green’s functions formalism within the coherent potential approximation (CPA). Formation energies, measured relative to the end [Formula: see text] compounds, show no excess energy for the [Formula: see text] substitution thus indicating a complete solubility. In contrast, concave and asymmetric formation energies for intermediate compositions in the [Formula: see text] alloys manifest a miscibility gap. With this basis, we compute and discuss the crossing of the conduction bands observed in n-type [Formula: see text] materials. We present direction- and band-dependent effective masses using a generalized single parabolic band effective mass approximation to discuss anisotropic effects, to interpret available experimental and theoretical data, and to predict intermediate and not yet published transport parameters on these alloys. |
format | Online Article Text |
id | pubmed-7529947 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-75299472020-10-02 Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys Guerra, Juan M. Mahr, Carsten Giar, Marcel Czerner, Michael Heiliger, Christian Sci Rep Article Since there are still research interests in the physical properties of quasi-binary thermoelectric [Formula: see text] alloys, with X, Y = Si, Ge, Sn, we present an ab initio analysis that yields the relative formation energy and effective masses of the conduction bands, in the whole compositional range x. We base our calculations on the full-relativistic Korringa, Kohn and Rostocker (KKR) Green’s functions formalism within the coherent potential approximation (CPA). Formation energies, measured relative to the end [Formula: see text] compounds, show no excess energy for the [Formula: see text] substitution thus indicating a complete solubility. In contrast, concave and asymmetric formation energies for intermediate compositions in the [Formula: see text] alloys manifest a miscibility gap. With this basis, we compute and discuss the crossing of the conduction bands observed in n-type [Formula: see text] materials. We present direction- and band-dependent effective masses using a generalized single parabolic band effective mass approximation to discuss anisotropic effects, to interpret available experimental and theoretical data, and to predict intermediate and not yet published transport parameters on these alloys. Nature Publishing Group UK 2020-10-01 /pmc/articles/PMC7529947/ /pubmed/33004898 http://dx.doi.org/10.1038/s41598-020-73277-9 Text en © The Author(s) 2020 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Guerra, Juan M. Mahr, Carsten Giar, Marcel Czerner, Michael Heiliger, Christian Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title | Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title_full | Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title_fullStr | Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title_full_unstemmed | Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title_short | Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys |
title_sort | ab initio calculations of conduction band effective mass parameters of thermoelectric [formula: see text] (x, y = si, ge, sn) alloys |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7529947/ https://www.ncbi.nlm.nih.gov/pubmed/33004898 http://dx.doi.org/10.1038/s41598-020-73277-9 |
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