Structural properties and stability of defected ZnSe/GaAs(0Â 0Â 1) interfaces

Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(0 0 1) defected heterostructures. There is strong experimental evidence that ZnSe/GaAs heterostructures with minimum stacking fault density are related to the presence of a substantial concentration of Ga vacancies at interface. In order to gain insights into the still unknown microscopic mechanism governing their formation and stability, we compared the relative stability of some simple selected interface configurations, chosen taking into account charge neutrality prescription and allowing the presence of Ga vacancy next to the interface. Remarkably, our results show that, under particular thermodynamic conditions, some interfaces with vacancies are favoured over undefected ones.