Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu<sub>2</sub>ZnGeS<sub>4</sub>

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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Bibliographic Details
Main Authors:	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
Format:	Article
Language:	English
Published:	MDPI AG 2022-10-01
Series:	International Journal of Molecular Sciences
Subjects:	thermoelectric kesterite DFT CZGS thermodynamic mobility
Online Access:	https://www.mdpi.com/1422-0067/23/21/12785

Description
Summary:	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.
ISSN:	1661-6596 1422-0067