Structural, electronic and optical properties of the wide band gap semiconductors KGaQ2 (Q = S, Se) and of AGaTe2 (A = K, Cs)
Document title: Structural, electronic and optical properties of the wide band gap semiconductors KGaQ2 (Q = S, Se) and of AGaTe2 (A = K, Cs)
Journal: Revista mexicana de física
Database: PERIÓDICA
System number: 000460546
ISSN: 0035-001X
Authors: 1
2
1
1
1
Institutions: 1Universite Mohamed El Bachir El Ibrahimi, Bordj-Bou Arréridj. Argelia
2Universite Mohamed Boudiaf, Faculty of science, M'Sila. Argelia
Year:
Season: Nov-Dic
Volumen: 68
Number: 6
Country: México
Language: Inglés
Document type: Artículo
Approach: Analítico, teórico
English abstract In this paper, we studied the structural, electronic and some optical properties of KGaQ2 (Q = S, Se) and AGaTe2 (A = K, Cs) crystals using the pseudopotential plane-wave (PP-PW) method based on density functional theory (DFT), the generalized gradient approximation (GGA) parameterized by Perdew-Burke-Ernzerhof (GGA-PBE) is used for the exchange-correlation (XC) potential. We also use the hybrid density functional (HSE06) to study the electronic structures of these materials. Our results for the equilibrium lattice constants (a, b and c), angle β are in good agreement with experiment data. The electronic structure calculation suggested that crystals are direct-gap semiconductors, employing both the Perdew-Burke-Ernzerhof (PBE) and the hybrid (HSE06) functionals. We note that the hybrid density functional improved the value of band gap, and that the studied compounds are semiconductors with wide band-gaps. We have also predicted the optical properties; the refractive index, the reflection coefficient and dielectric constant on high frequencies
Disciplines: Física y astronomía
Keyword: Física,
Ingeniería de materiales,
Teoría del funcional de la densidad (DFT),
Parametrizado por Perdew-Burke-Ernzerhof,
Funcional de densidad híbrido,
Propiedades estructurales,
Propiedades electrónicas,
Constantes ópticas
Keyword: Physics,
Materials engineering,
Density functional theory (DFT),
Parameterized by Perdew-Burke-Ernzerhof (GGA-PBE),
Hybrid density functional,
Structural properties,
Electronic properties,
Optical constants
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