Structural and electronic properties of zinc blende-type nitrides BxAl1–xN

Rabah Riane (1) , Zouaoui Boussahl (1) , Samir F. Matar (2) , Ali Zaoui (1)

1 Modelling and Simulation in Materials Science Laboratory
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende-type AlN, BN and BxAl1−xN solid solutions. We have calculated the lattice parameters, bulk modulus, pressure derivative, and BxAl1−xN band-gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. The results show that the direct energy gap Γv15 -> →Γc 1 shows a strong nonlinear dependence on the concentration x. For high boron contents (x > 0.71), these materials have a phase transition from direct-gap semiconductors to indirect-gap semiconductors (Γv15 -> Xc1). This essential feature indicates that these materials should have very good optical properties at high concentrations of boron compared to those of AlN. Further discussions concern a comparison of our results with results obtained with other available theoretical and experimental methods.

Mots clés: DFT; Wide-gap Semiconductors; FP-LAPW

Domaines: Matériaux

Rabah Riane, Zouaoui Boussahl, Samir F. Matar, Ali Zaoui. Structural and electronic properties of zinc blende-type nitrides BxAl1–xN. Zeitschrift fur Naturforschung B, 2008, 63 (9), pp.1069-1076. ⟨10.1515/znb-2008-0909⟩. ⟨hal-00319772⟩