First-principle survey of structural, electronic, and optical properties of zinc-blende Bx Aly Ga1-x-y N quaternary alloy

We present first-principle calculations of structural, electronic, and optical properties of zinc-blende (z) Bx Aly Ga1-x-yN quaternary alloy, using alchemical mixing of plane-wave pseudopotentals method based on density functional theory (DFT). Generalized gradient approximation (GGA) is used to de...

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Bibliographic Details
Published in:Materials letters 2018-06, Vol.221, p.330
Main Authors: Bamgbose, MK, Adebambo, PO, Solola, GT, Badmus, BS, Dare, EO, Adebayo, GA
Format: Article
Language:English
Subjects:
Alloys
Bulk modulus
Density
Density functional theory
Density of states
Electronics
First principles
Lattice parameters
Light emitting diodes
Materials science
Mathematical analysis
Optical properties
Organic light emitting diodes
Quaternary alloys
Semiconductor lasers
Ultraviolet radiation
Zincblende
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Summary:We present first-principle calculations of structural, electronic, and optical properties of zinc-blende (z) Bx Aly Ga1-x-yN quaternary alloy, using alchemical mixing of plane-wave pseudopotentals method based on density functional theory (DFT). Generalized gradient approximation (GGA) is used to describe exchange–correlation potential coupled with the Perdew, Burk and Ernzerhof (PBE) flavour. The calculated structural properties, equilibrum lattice constant and bulk modulus are in excellent agreement with available theoretical and experimental data. The bandgaps obtained depend on alloying concentrations x and y. The bandgap and density of states (DOS) are in good agreement with available theoretical data. The optical spectra obtained are given in the energy range of 0–8 eV. The results obtained in this calculation indicate that z - Bx Aly Ga1-x-yN alloy is a desirable material for manufacturing of deep ultraviolet (UV) light emitting diodes (LEDs) and laser diodes (LDs).
ISSN:0167-577X
1873-4979