Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations

M. Bikerouin, M. Balli, M. Farkous, M. El-Yadri, F. Dujardin, A. Ben Abdellah, E. Feddi, J. D. Correa, M. E. Mora-Ramos

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

In this study, we have investigated the effect of bi-axial, ϵab, and uni-axial, ϵc, strains on the optoelectronic properties of chalcopyrite semiconductor CuGaSe2 through first-principles full potential linearized augmented plane wave method. These materials have recently attracted much interest within the materials science community. The results are obtained in the framework of Density Functional Theory (DFT), using the Generalized Gradient Approximation based on the minimization of total energy, together with the modified Becke-Johnson exchange-correlation potential, as implemented in the WIEN2k code. Our results show that unstrained CuGaSe2 is a direct band gap semiconductor with a energy of 1.16 eV, thus improving the results of some previous DFT calculations, but still below the accepted experimental data. The incorporation of biaxial and uniaxial strain results in a monotonous decreasing behavior of the energy band gap when both ϵab and ϵc change between -8% and +8%, with unstrained value being, approximately, at the middle of the variation range. It is also found that strain causes modifications in the index of refraction of the material, with modifications of its static value that rank above 10% over the entire range of deformations considered.

Idioma originalInglés
Número de artículo137783
PublicaciónThin Solid Films
Volumen696
DOI
EstadoPublicada - 29 feb 2020

Huella dactilar

axial strain
Electronic properties
Optical properties
density functional theory
optical properties
Density functional theory
Energy gap
materials science
electronics
Semiconductor materials
energy bands
refraction
plane waves
Materials science
Refraction
Optoelectronic devices
Band structure
gradients
optimization
energy

Citar esto

Bikerouin, M., Balli, M., Farkous, M., El-Yadri, M., Dujardin, F., Abdellah, A. B., ... Mora-Ramos, M. E. (2020). Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations. Thin Solid Films, 696, [137783]. https://doi.org/10.1016/j.tsf.2019.137783
Bikerouin, M. ; Balli, M. ; Farkous, M. ; El-Yadri, M. ; Dujardin, F. ; Abdellah, A. Ben ; Feddi, E. ; Correa, J. D. ; Mora-Ramos, M. E. / Effect of lattice deformation on electronic and optical properties of CuGaSe2 : Ab-initio calculations. En: Thin Solid Films. 2020 ; Vol. 696.
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title = "Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations",
abstract = "In this study, we have investigated the effect of bi-axial, ϵab, and uni-axial, ϵc, strains on the optoelectronic properties of chalcopyrite semiconductor CuGaSe2 through first-principles full potential linearized augmented plane wave method. These materials have recently attracted much interest within the materials science community. The results are obtained in the framework of Density Functional Theory (DFT), using the Generalized Gradient Approximation based on the minimization of total energy, together with the modified Becke-Johnson exchange-correlation potential, as implemented in the WIEN2k code. Our results show that unstrained CuGaSe2 is a direct band gap semiconductor with a energy of 1.16 eV, thus improving the results of some previous DFT calculations, but still below the accepted experimental data. The incorporation of biaxial and uniaxial strain results in a monotonous decreasing behavior of the energy band gap when both ϵab and ϵc change between -8{\%} and +8{\%}, with unstrained value being, approximately, at the middle of the variation range. It is also found that strain causes modifications in the index of refraction of the material, with modifications of its static value that rank above 10{\%} over the entire range of deformations considered.",
keywords = "Copper gallium selenide, Density functional theory, Electronic properties, First-principle calculations, Optical properties, Strain effect",
author = "M. Bikerouin and M. Balli and M. Farkous and M. El-Yadri and F. Dujardin and Abdellah, {A. Ben} and E. Feddi and Correa, {J. D.} and Mora-Ramos, {M. E.}",
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Bikerouin, M, Balli, M, Farkous, M, El-Yadri, M, Dujardin, F, Abdellah, AB, Feddi, E, Correa, JD & Mora-Ramos, ME 2020, 'Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations', Thin Solid Films, vol. 696, 137783. https://doi.org/10.1016/j.tsf.2019.137783

Effect of lattice deformation on electronic and optical properties of CuGaSe2 : Ab-initio calculations. / Bikerouin, M.; Balli, M.; Farkous, M.; El-Yadri, M.; Dujardin, F.; Abdellah, A. Ben; Feddi, E.; Correa, J. D.; Mora-Ramos, M. E.

En: Thin Solid Films, Vol. 696, 137783, 29.02.2020.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Effect of lattice deformation on electronic and optical properties of CuGaSe2

T2 - Ab-initio calculations

AU - Bikerouin, M.

AU - Balli, M.

AU - Farkous, M.

AU - El-Yadri, M.

AU - Dujardin, F.

AU - Abdellah, A. Ben

AU - Feddi, E.

AU - Correa, J. D.

AU - Mora-Ramos, M. E.

PY - 2020/2/29

Y1 - 2020/2/29

N2 - In this study, we have investigated the effect of bi-axial, ϵab, and uni-axial, ϵc, strains on the optoelectronic properties of chalcopyrite semiconductor CuGaSe2 through first-principles full potential linearized augmented plane wave method. These materials have recently attracted much interest within the materials science community. The results are obtained in the framework of Density Functional Theory (DFT), using the Generalized Gradient Approximation based on the minimization of total energy, together with the modified Becke-Johnson exchange-correlation potential, as implemented in the WIEN2k code. Our results show that unstrained CuGaSe2 is a direct band gap semiconductor with a energy of 1.16 eV, thus improving the results of some previous DFT calculations, but still below the accepted experimental data. The incorporation of biaxial and uniaxial strain results in a monotonous decreasing behavior of the energy band gap when both ϵab and ϵc change between -8% and +8%, with unstrained value being, approximately, at the middle of the variation range. It is also found that strain causes modifications in the index of refraction of the material, with modifications of its static value that rank above 10% over the entire range of deformations considered.

AB - In this study, we have investigated the effect of bi-axial, ϵab, and uni-axial, ϵc, strains on the optoelectronic properties of chalcopyrite semiconductor CuGaSe2 through first-principles full potential linearized augmented plane wave method. These materials have recently attracted much interest within the materials science community. The results are obtained in the framework of Density Functional Theory (DFT), using the Generalized Gradient Approximation based on the minimization of total energy, together with the modified Becke-Johnson exchange-correlation potential, as implemented in the WIEN2k code. Our results show that unstrained CuGaSe2 is a direct band gap semiconductor with a energy of 1.16 eV, thus improving the results of some previous DFT calculations, but still below the accepted experimental data. The incorporation of biaxial and uniaxial strain results in a monotonous decreasing behavior of the energy band gap when both ϵab and ϵc change between -8% and +8%, with unstrained value being, approximately, at the middle of the variation range. It is also found that strain causes modifications in the index of refraction of the material, with modifications of its static value that rank above 10% over the entire range of deformations considered.

KW - Copper gallium selenide

KW - Density functional theory

KW - Electronic properties

KW - First-principle calculations

KW - Optical properties

KW - Strain effect

UR - http://www.scopus.com/inward/record.url?scp=85077507438&partnerID=8YFLogxK

U2 - 10.1016/j.tsf.2019.137783

DO - 10.1016/j.tsf.2019.137783

M3 - Artículo

AN - SCOPUS:85077507438

VL - 696

JO - Thin Solid Films

JF - Thin Solid Films

SN - 0040-6090

M1 - 137783

ER -

Bikerouin M, Balli M, Farkous M, El-Yadri M, Dujardin F, Abdellah AB y otros. Effect of lattice deformation on electronic and optical properties of CuGaSe2: Ab-initio calculations. Thin Solid Films. 2020 feb 29;696. 137783. https://doi.org/10.1016/j.tsf.2019.137783