Search results

Sort By:

Limit search:

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.

Refine search results

1 Acta Physica Polonica A

1 2012

1 Abid H.

1 Djoudi L.

1 Lachebi A.

1 Merabet B.

Search results

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