Physical Review Letters 76(4), 664 (1996).
Using first-principles supercell calculations we find a giant (7-16 eV) and composition-dependent optical bowing coefficient in GaAs1-xNx alloys. We show that both effects are due to the formation in the alloy of spatially separated and sharply localized band edge states. Our analysis suggests that in semiconductor alloys band gap variation as a function of x can be divided into two regions: (i) a bandlike region where the bowing coefficient is relatively small and nearly constant, and (ii) an impuritylike region where the bowing coefficient is relatively larger and composition dependent. For GaAs1-xN[sub x] the impuritylike behavior persists even for concentrated alloys. © 1996 The American Physical Society.
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© 1998 The Materials Research Society