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Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4)
The kesterite Cu [Formula: see text] ZnGeS [Formula: see text] (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quas...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9656203/ https://www.ncbi.nlm.nih.gov/pubmed/36361579 http://dx.doi.org/10.3390/ijms232112785 |
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author | Hamdaoui, Jawad El Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Rejas, Liliana Pedraja Pérez, Laura M. Díaz, Pablo Mora-Ramos, Miguel E. Laroze, David |
author_facet | Hamdaoui, Jawad El Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Rejas, Liliana Pedraja Pérez, Laura M. Díaz, Pablo Mora-Ramos, Miguel E. Laroze, David |
author_sort | Hamdaoui, Jawad El |
collection | PubMed |
description | The kesterite Cu [Formula: see text] ZnGeS [Formula: see text] (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K [Formula: see text]. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material. |
format | Online Article Text |
id | pubmed-9656203 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96562032022-11-15 Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) Hamdaoui, Jawad El Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Rejas, Liliana Pedraja Pérez, Laura M. Díaz, Pablo Mora-Ramos, Miguel E. Laroze, David Int J Mol Sci Article The kesterite Cu [Formula: see text] ZnGeS [Formula: see text] (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K [Formula: see text]. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material. MDPI 2022-10-24 /pmc/articles/PMC9656203/ /pubmed/36361579 http://dx.doi.org/10.3390/ijms232112785 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Hamdaoui, Jawad El Kria, Mohamed Lakaal, Kamal El-Yadri, Mohamed Feddi, El Mustapha Rejas, Liliana Pedraja Pérez, Laura M. Díaz, Pablo Mora-Ramos, Miguel E. Laroze, David Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title_full | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title_fullStr | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title_full_unstemmed | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title_short | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu(2)ZnGeS(4) |
title_sort | ab initio study of carrier mobility, thermodynamic and thermoelectric properties of kesterite cu(2)znges(4) |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9656203/ https://www.ncbi.nlm.nih.gov/pubmed/36361579 http://dx.doi.org/10.3390/ijms232112785 |
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