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

In this study, we have investigated the effect of bi-axial, ?ab, and uni-axial, ?c, 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 wit...

Full description

Autores:
Tipo de recurso:
Fecha de publicación:
2020
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/5791
Acceso en línea:
http://hdl.handle.net/11407/5791
Palabra clave:
Copper gallium selenide
Density functional theory
Electronic properties
First-principle calculations
Optical properties
Strain effect
Calculations
Copper compounds
Deformation
Electronic properties
Energy gap
Layered semiconductors
Optical lattices
Optical properties
Refractive index
Selenium compounds
Semiconducting gallium compounds
Semiconducting selenium compounds
Strain
Direct band gap semiconductors
Electronic and optical properties
Exchange-correlation potential
First principle calculations
Full potential linearized augmented plane wave method
Gallium selenides
Generalized gradient approximations
Strain effect
Density functional theory
Rights
License
http://purl.org/coar/access_right/c_16ec
Description
Summary:In this study, we have investigated the effect of bi-axial, ?ab, and uni-axial, ?c, 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 ?ab and ?c 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. © 2019 Elsevier B.V.