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

The structural, electronic, and optical properties of ZnSnP2 compound were determined using the first principles calculations. We applied the full-potential enhanced plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package. The exchange-correlation potential term was treated using the local density approximation (LDA), the generalized gradient approximation (GGA), the Engel–Vosko generalized gradient approximation (EV–GGA) and GGA plus modified Becke– Johnson (mBJ). The lattice parameters of the ZnSnP2 obtained by minimizing the total energy are consistent well with the existing theoretical and experimental results. The Dugdale and MacDonald Grüneisen parameter was found to be 1.43 from the GGA and 1.44 from the LDA, respectively.
According to the electronic properties, the band structure analysis of ZnSnP2 shows that it has a direct band gap in the (Γ-Γ) direction with a value of 1.43 eV. We have investigated the optical properties of ZnSnP2 semiconducting compound. The data of the dielectric functions shown that the peaks are positioned at around 2.41, 3.21, 3.83 and 4.09 eV, respectively.
</abstract>

The structural, electronic, and optical properties of ZnSnP2 compound were determined using the first principles calculations. We applied the full-potential enhanced plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package. The exchange-correlation potential term was treated using the local density approximation (LDA), the generalized gradient approximation (GGA), the Engel–Vosko generalized gradient approximation (EV–GGA) and GGA plus modified Becke– Johnson (mBJ). The lattice parameters of the ZnSnP2 obtained by minimizing the total energy are consistent well with the existing theoretical and experimental results. The Dugdale and MacDonald Grüneisen parameter was found to be 1.43 from the GGA and 1.44 from the LDA, respectively.
According to the electronic properties, the band structure analysis of ZnSnP2 shows that it has a direct band gap in the (Γ-Γ) direction with a value of 1.43 eV. We have investigated the optical properties of ZnSnP2 semiconducting compound. The data of the dielectric functions shown that the peaks are positioned at around 2.41, 3.21, 3.83 and 4.09 eV, respectively.

Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP2 Semiconductor

Laboratory of Micro and Nanophysics (LaMiN)

Laboratory of Theory and Simulation of Materials, Faculty of Exact and Applied Sciences

Laboratory of Materials and Electronic Systems

Mohamed El Bachir El Ibrahimi University of Bordj Bou Arreridj

Magnetic Materials Laboratory, Faculty of Exact Sciences

Annals of West University of Timisoara - Physics

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

Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP Semiconductor

The structural, electronic, and optical properties of ZnSnP2 compound were determined using the first principles calculations. We applied the full-potential...

Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP₂ Semiconductor

Pubblicato online: 28 nov 2022

Pagine: 82 - 94

Ricevuto: 13 lug 2022

Accettato: 06 set 2022

DOI: https://doi.org/10.2478/awutp-2022-0006

Parole chiave
ZnSnP, FP-LAPW, DFT, Electronic structure, Optical properties, Chalcopyrite

© 2022 M. Ouledali et al., published by Sciendo

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

Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP2 Semiconductor

Pubblicato online: 28 nov 2022

Pagine: 82 - 94

Ricevuto: 13 lug 2022

Accettato: 06 set 2022

DOI: https://doi.org/10.2478/awutp-2022-0006

Parole chiaveZnSnP, FP-LAPW, DFT, Electronic structure, Optical properties, Chalcopyrite

© 2022 M. Ouledali et al., published by Sciendo

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

Theoretical Investigation of Structural, Electronic, and Optical Properties of ZnSnP₂ Semiconductor

Parole chiave
ZnSnP, FP-LAPW, DFT, Electronic structure, Optical properties, Chalcopyrite