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The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT). This approach requires only knowledge of the atomic species and crystal structure to predict several physical properties of materials. The Quantum Espresso code within the Ultra Soft pseudopotentials (USPP) and the local density approximation (LDA) were used in the calculations. Equilibrium unit cell volumes, bulk modulus, as well as the pressure derivative of the bulk modulus are predicted. In addition, several thermodynamic properties, especially: the Debye’s vibrational energy, the vibrational free energy, the vibrational entropy, and the constant volume heat capacity at different temperatures <italic>T</italic> of Cu2ZnSnS4 material are calculated and discussed. Our study shows that the vibrational energy, the entropy and the constant volume heat capacity increase with increasing temperature, while the vibrational free energy decreases monotonously with the increase of temperature.
</abstract>

The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT). This approach requires only knowledge of the atomic species and crystal structure to predict several physical properties of materials. The Quantum Espresso code within the Ultra Soft pseudopotentials (USPP) and the local density approximation (LDA) were used in the calculations. Equilibrium unit cell volumes, bulk modulus, as well as the pressure derivative of the bulk modulus are predicted. In addition, several thermodynamic properties, especially: the Debye’s vibrational energy, the vibrational free energy, the vibrational entropy, and the constant volume heat capacity at different temperatures T of Cu2ZnSnS4 material are calculated and discussed. Our study shows that the vibrational energy, the entropy and the constant volume heat capacity increase with increasing temperature, while the vibrational free energy decreases monotonously with the increase of temperature.

Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction

Laboratoire Matériaux et Systèmes Electroniques

Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj

Laboratory of Materials Physics, Radiation and Nanostructure (LPMRN)

University Mohamed El Bachir El Ibrahimi of Bordj Bou Arreridj

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Thermodynamic Properties oF CuZnSnS Material: Theoretical Prediction

The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase...

Structural and Thermodynamic Properties oF Cu₂ZnSnS₄ Material: Theoretical Prediction

Published Online: Dec 06, 2023

Page range: 160 - 170

Received: Sep 02, 2023

Accepted: Nov 02, 2023

DOI: https://doi.org/10.2478/awutp-2023-0012

Keywords
CuZnSnS material, Thermodynamic properties, DFT, Quantum Espresso

© 2023 L. Boutahar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction

Published Online: Dec 06, 2023

Page range: 160 - 170

Received: Sep 02, 2023

Accepted: Nov 02, 2023

DOI: https://doi.org/10.2478/awutp-2023-0012

KeywordsCuZnSnS material, Thermodynamic properties, DFT, Quantum Espresso

© 2023 L. Boutahar et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural and Thermodynamic Properties oF Cu₂ZnSnS₄ Material: Theoretical Prediction

Keywords
CuZnSnS material, Thermodynamic properties, DFT, Quantum Espresso