First principles calculations for dilute InAs1−xNx alloys

Dilute nitrides such as InAsN alloys represent a new class of highly mismatched semiconductors alloys, which have recently attracted strong attention due to their unique physical properties. In this paper we present computed structural, thermodynamic, and energetic characteristics of the dilute InAsN alloys. We found strong deviations from Vegard's law for the variation of the lattice constant of InAsN. Regarding the local environment of N, we notice that the clustering has a weak influence on the In-As bond, but shortens the In-N bond and strongly reduces the energy band gaps. In addition, wide miscibility gaps are predicted in the temperature range relevant to specimen synthesis and processing.