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First-Principles Study of Cubic B_{x}In_{1-x}N Ternary Alloys

100%

Abdiche A., Abid H., Riane R., Bouaza A.

issue 6

921-927

We present first principles calculations of the structural and electronic properties of zinc blende BN, InN and their ternary alloy B_{x}In_{1-x}N for concentrations x = 0.25, 0.5, 0.75. The computational method used is based on the full potential linearized augmented plane wave. The exchange and correlation energy is described in the local density approximation and generalized gradient approximation. We have studied the structural and electronic properties. First, the lattice constants a_0, bulk modulus B, pressure derivative B' for zinc blende BN, InN, and B_xIn_{1-x}N solid solutions were carried out. Thereafter, the band gap energies and the densities of states of binary compounds and the ternary alloy B_xIn_{1-x}N were investigated. Results obtained and compared with available experimental and theoretical values show a reasonable agreement.

First-Principles Investigation of Structural and Electronic Properties of the B_{x}Ga_{1-x}N, B_{x}Al_{1-x}N, Al_{x}Ga_{1-x}N and B_{x}Al_{y}Ga_{1-x-y}N Compounds

100%

Djoudi L., Lachebi A., Merabet B., Abid H.

Acta Physica Polonica A

2012

vol. 122

issue 4

748-753

The structural and electronic properties of the B_{x}Ga_{1-x}N, B_{x}Al_{1-x}N, Al_{x}Ga_{1-x}N and B_{x}Al_{y}Ga_{1-x-y}N compounds were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation. We have compared the Al and B compositions dependence on the ground state properties: lattice parameters, bulk moduli and their pressure derivative, and band gap energies. The lattice parameters are found to change linearly for Al_{x}Ga_{1-x}N, exhibit a downward bowing for both B_{x}Al_{1-x}N and B_{x}Ga_{1-x}N, and has a very small deviation when Al is added and a large deviation when B is incorporated for B_{x}Al_{y}Ga_{1-x-y}N. The calculated band gap variation for the ternaries shows that the B_{x}Ga_{1-x}N has a phase transition from direct-gap to indirect-gap for high boron contents (x > 0.75). As for B_{x}Al_{1-x}N, a direct-gap is found in the boron content range 0.07 < x < 0.83. For Al_{x}Ga_{1-x}N and B_{x}Al_{y}Ga_{1-x-y}N compounds, they have been found to be direct-gap materials. The results show that the B_{x}Ga_{1-x}N, B_{x}Al_{1-x}N, Al_{x}Ga_{1-x}N and B_{x}Al_{y}Ga_{1-x-y}N materials may well be useful for optoelectronic applications.

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2 Acta Physica Polonica A

1 2012

1 2010

2 Abid H.

1 Abdiche A.

1 Bouaza A.

1 Djoudi L.

1 Lachebi A.

1 Merabet B.

1 Riane R.

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First-Principles Study of Cubic B_{x}In_{1-x}N Ternary Alloys

First-Principles Investigation of Structural and Electronic Properties of the B_{x}Ga_{1-x}N, B_{x}Al_{1-x}N, Al_{x}Ga_{1-x}N and B_{x}Al_{y}Ga_{1-x-y}N Compounds