Abstract
The structural and electronic properties of AlN1−xPx semiconductors have been investigated from first principles within the density functional theory (DFT). An anomalously large bowing of calculated band-gaps was revealed in these materials. For low P contents x, in homogeneous atomic configurations of the alloy, this effect originates from the hybridised P 3p and N 2p bands located above the valence band maximum of the host AlN system. Such a band-gap bowing is strongly enhanced in clustered configurations of atoms in studied alloys as a result of broadening and incorporation of these states into the main valence band region.
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