RIANE, Rabah; BOUSSAHL, Zouaoui; MATAR, Samir F.; ZAOUI, Ali

doi:10.1515/znb-2008-0909

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RIANE, Rabah
Modelling and Simulation in Materials Science Laboratory

BOUSSAHL, Zouaoui
Modelling and Simulation in Materials Science Laboratory

MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Zeitschrift fur Naturforschung B. 2008, vol. 63, n° 9, p. 1069-1076

Verlag der Zeitschrift Fuer Naturforschung

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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.< Réduire

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DFT

Wide-gap Semiconductors

FP-LAPW

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

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