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First-principles study of zinc-blende $B_{x} {Al}_{y} {In}_{1 - x - y} N$ quaternary alloy: Alchemical mixing approximation approach

Department of Physics, Federal University of Agriculture, PMB 2240 Abeokuta, Nigeria

E-mail Address: bamgbose@physics.unaab.edu.ng

Department of Physical and Computer Sciences McPherson University Km 96 Lagos-Ibadan Expressway, Seriki Sotayo, PMB 2094, Abeokuta, Nigeria

E-mail Address: adebambo@physics.unaab.edu.ng

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B. S. Badmus

Department of Physics, Federal University of Agriculture, PMB 2240 Abeokuta, Nigeria

E-mail Address: badmus@physics.unaab.edu.ng

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E. O. Dare

Department of Chemistry, Federal University of Agriculture, PMB 2240 Abeokuta, Nigeria

E-mail Address: dareeo@unaab.edu.ng

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J. O. Akinlami

Department of Physics, Federal University of Agriculture, PMB 2240 Abeokuta, Nigeria

E-mail Address: akinlami@physics.unaab.edu.ng

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G. A. Adebayo

Department of Physics, Federal University of Agriculture, PMB 2240 Abeokuta, Nigeria

E-mail Address: adebayo@physics.unaab.edu.ng

Corresponding author.

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https://doi.org/10.1142/S0217979216501915Cited by:1 (Source: Crossref)

Abstract

Detailed first-principle calculations of properties in zinc blende quaternary alloy $B_{x} {Al}_{y} {In}_{1 - x - y} N$ at various concentrations are investigated using density functional theory (DFT) within virtual crystal approximation (VCA) implemented in alchemical mixing approximation. The calculated bandgaps show direct transitions at $Γ$ – $Γ$ and indirect transitions at $Γ$ – $X$ , which are opened by increasing boron concentration. The density of state (DOS) revealed upper valence band (VB1) domination by $p$ -states atoms, while $s$ -states dominate the lower valence band (VB2); also, the DOS shows the contribution of $d$ -states to the conduction band. The first critical point in the dielectric constant ranges between 0.07–4.47 eV and is due to the first threshold optical transitions in the energy bandgap. Calculated static dielectric function (DF) $𝜖_{1} (0)$ is between 5.15 and 10.35, an indication that small energy bandgaps yield large static DFs. The present results indicate $ZB$ - $B_{x} {Al}_{y} {In}_{1 - x - y} N$ alloys are suitable candidates of deep ultraviolet light emitting diodes (LEDs), laser diodes (LDs) and modern solar cell since the concentrations $x$ and $y$ make the bandgap and lattice constant of $ZB$ - $B_{x} {Al}_{y} {In}_{1 - x - y} N$ quaternary alloys tunable to desirable values.

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