<abstract xmlns="http://www.w3.org/1999/xhtml">

In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants <italic>Cij</italic> and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus <italic>B</italic>, the shear modulus <italic>G</italic>, the Young modulus <italic>E</italic>, the Poisson’s ratio <italic>ν</italic>, and the Pugh’s criteria (<italic>G</italic>/<italic>B</italic>) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants <italic>Cij </italic>of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness <italic>HV</italic>, the sound velocity, the Debye temperature <italic>θD</italic> and the melting temperature <italic>Tm </italic>were also calculated. The obtained values of the elastic constants <italic>Cij</italic> and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature <italic>θD</italic> of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.
</abstract>

In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV, the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

Elastic Constants of Tetragonal Cu2ZnSnS4 Semiconductor: AB-Initio Calculation

Laboratoire Matériaux et Systèmes Electroniques, Faculté des Sciences et de la Technologie

Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj

Département des Sciences et Techniques, Faculté des Sciences et de la Technologie

Laboratoire d’Optoélectronique et Composants, Faculté des Sciences

Université Mohamed Elbachir El Ibrahimide 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.

Elastic Constants of Tetragonal CuZnSnS Semiconductor: AB-Initio Calculation

In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4...

Elastic Constants of Tetragonal Cu₂ZnSnS₄ Semiconductor: AB-Initio Calculation

Published Online: Nov 28, 2022

Page range: 55 - 67

Received: Mar 08, 2022

Accepted: Jun 10, 2022

DOI: https://doi.org/10.2478/awutp-2022-0004

Keywords
Ab-initio calculation, Elastic constants, CuZnSnSmaterial, Quantum Espresso code

© 2022 L. Boutahar et al., published by Sciendo

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

Elastic Constants of Tetragonal Cu2ZnSnS4 Semiconductor: AB-Initio Calculation

Published Online: Nov 28, 2022

Page range: 55 - 67

Received: Mar 08, 2022

Accepted: Jun 10, 2022

DOI: https://doi.org/10.2478/awutp-2022-0004

KeywordsAb-initio calculation, Elastic constants, CuZnSnSmaterial, Quantum Espresso code

© 2022 L. Boutahar et al., published by Sciendo

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

Elastic Constants of Tetragonal Cu₂ZnSnS₄ Semiconductor: AB-Initio Calculation

Keywords
Ab-initio calculation, Elastic constants, CuZnSnSmaterial, Quantum Espresso code