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- Title
First-Principles Investigation of Structural and Electronic Properties of the B<sub>x</sub>Ga<sub>1-x</sub>N, B<sub>x</sub>Al<sub>1-x</sub>N, Al<sub>x</sub>Ga<sub>1-x</sub>N and B<sub>x</sub>Al<sub>y</sub>Ga<sub>1-x-y</sub>N Compounds.
- Authors
DJOUD, L.; LACHEBI, A.; MERABET, B.; ABID, H.
- Abstract
The structural and electronic properties of the BxGa1-xN, BxAl1-xN, AlxGa1-xN and BxAlyGa1-x-yN 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 AlxGa1-xN, exhibit a downward bowing for both BxAl1-xN and BxGa1-xN, and has a very small deviation when Al is added and a large deviation when B is incorporated for BxAlyGa1-x-yN. The calculated band gap variation for the ternaries shows that the BxGa1-xN has a phase transition from direct-gap to indirect-gap for high boron contents (x > 0:75). As for BxAl1-xN, a direct-gap is found in the boron content range 0:07 < x < 0:83. For AlxGa1-xN and BxAlyGa1-x-yN compounds, they have been found to be direct-gap materials. The results show that the BxGa1-xN, BxAl1-xN, AlxGa1-xN and BxAlyGa1-x-yN materials may well be useful for optoelectronic applications.
- Subjects
BAND gaps; ELECTRIC properties of aluminum nitride; ELECTRIC properties of gallium nitride; ULTRAVIOLET spectra; OPTOELECTRONICS; BORON nitride; PHOTODIODES
- Publication
Acta Physica Polonica: A, 2012, Vol 122, Issue 4, p748
- ISSN
0587-4246
- Publication type
Article