- Tytuł:
- 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
- Autorzy:
-
Djoudi, L.
Lachebi, A.
Merabet, B.
Abid, H. - Powiązania:
- https://bibliotekanauki.pl/articles/1418321.pdf
- Data publikacji:
- 2012-10
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.15.Mb
71.20.-b
71.20.Nr
71.55.Eq - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2012, 122, 4; 748-753
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł