Structural and electronic properties of zinc blende-type nitrides BxAl1–xN
Language
en
Article de revue
This item was published in
Zeitschrift fur Naturforschung B. 2008, vol. 63, n° 9, p. 1069-1076
Verlag der Zeitschrift Fuer Naturforschung
English Abstract
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 ...Read more >
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.Read less <
English Keywords
DFT
Wide-gap Semiconductors
FP-LAPW
Origin
Hal imported