Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub>
The kesterite Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeS<inline-formula>...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/21/12785 |
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| author | Jawad El Hamdaoui Mohamed Kria Kamal Lakaal Mohamed El-Yadri El Mustapha Feddi Liliana Pedraja Rejas Laura M. Pérez Pablo Díaz Miguel E. Mora-Ramos David Laroze |
| author_facet | Jawad El Hamdaoui Mohamed Kria Kamal Lakaal Mohamed El-Yadri El Mustapha Feddi Liliana Pedraja Rejas Laura M. Pérez Pablo Díaz Miguel E. Mora-Ramos David Laroze |
| author_sort | Jawad El Hamdaoui |
| collection | DOAJ |
| description | The kesterite Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeS<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> (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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></semantics></math></inline-formula>. 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. |
| first_indexed | 2024-03-09T19:02:00Z |
| format | Article |
| id | doaj.art-d6afe1adc5724434bdcb2a1e1ada80a3 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-09T19:02:00Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-d6afe1adc5724434bdcb2a1e1ada80a32023-11-24T04:57:13ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-10-0123211278510.3390/ijms232112785Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub>Jawad El Hamdaoui0Mohamed Kria1Kamal Lakaal2Mohamed El-Yadri3El Mustapha Feddi4Liliana Pedraja Rejas5Laura M. Pérez6Pablo Díaz7Miguel E. Mora-Ramos8David Laroze9Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, MoroccoLaboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, MoroccoLaboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, MoroccoGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, MoroccoGroup of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, MoroccoDepartamento de Ingeniería Industrial y de Sistemas, Universidad de Tarapacá, Casilla 7D, Arica 1000000, ChileDepartamento de Física, FACI, Universidad de Tarapacá, Casilla 7D, Arica 1000000, ChileDepartamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco 4780000, ChileCentro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, Cuernavaca 62209, Morelos, MexicoInstituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica 1000000, ChileThe kesterite Cu<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>ZnGeS<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>4</mn></msub></semantics></math></inline-formula> (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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></semantics></math></inline-formula>. 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.https://www.mdpi.com/1422-0067/23/21/12785thermoelectrickesteriteDFTCZGSthermodynamicmobility |
| spellingShingle | Jawad El Hamdaoui Mohamed Kria Kamal Lakaal Mohamed El-Yadri El Mustapha Feddi Liliana Pedraja Rejas Laura M. Pérez Pablo Díaz Miguel E. Mora-Ramos David Laroze Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> International Journal of Molecular Sciences thermoelectric kesterite DFT CZGS thermodynamic mobility |
| title | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> |
| title_full | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> |
| title_fullStr | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> |
| title_full_unstemmed | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> |
| title_short | Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub> |
| title_sort | ab initio study of carrier mobility thermodynamic and thermoelectric properties of kesterite cu sub 2 sub znges sub 4 sub |
| topic | thermoelectric kesterite DFT CZGS thermodynamic mobility |
| url | https://www.mdpi.com/1422-0067/23/21/12785 |
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