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

The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both.
The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively.
At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.
</abstract>

The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both.
The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively.
At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.

Structural, Electronic and Optical Properties of ScxGa1-xP Alloys An: Ab Initio Study

Magnetic Materials Laboratory, Faculty of Exact Sciences

Djillali Liabes University of Sidi Bel-Abbes

Faculty of Exact Sciences, Laboratory of Development of Renewable Energies and their Applications in the Saharan zones (LDERAS)

Annals of West University of Timisoara - Physics

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

Structural, Electronic and Optical Properties of ScGaP Alloys An: Ab Initio Study

The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as...

Structural, Electronic and Optical Properties of Sc_xGa_1-xP Alloys An: Ab Initio Study

Publié en ligne: 22 déc. 2021

Pages: 111 - 128

Reçu: 02 août 2021

Accepté: 21 oct. 2021

DOI: https://doi.org/10.2478/awutp-2021-0008

Mots clés
FP-LAPW, ScGaP, PBE-GGA, TB–mBJ, ab-initio study

© 2021 Beloufa Nabil et al., published by Sciendo

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

Structural, Electronic and Optical Properties of ScxGa1-xP Alloys An: Ab Initio Study

Publié en ligne: 22 déc. 2021

Pages: 111 - 128

Reçu: 02 août 2021

Accepté: 21 oct. 2021

DOI: https://doi.org/10.2478/awutp-2021-0008

Mots clésFP-LAPW, ScGaP, PBE-GGA, TB–mBJ, ab-initio study

© 2021 Beloufa Nabil et al., published by Sciendo

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

Structural, Electronic and Optical Properties of Sc_xGa_1-xP Alloys An: Ab Initio Study

Mots clés
FP-LAPW, ScGaP, PBE-GGA, TB–mBJ, ab-initio study