Structural properties and stability of defected ZnSe/GaAs(001) interfaces

Details Structural properties and stability of defected ZnSe/GaAs(001) interfaces Structural properties and stability of defected ZnSe/GaAs(001) interfaces

2004-10-13

arxiv.org/abs/cond-mat/0410326v1

Computational Materials Science Volume 33, Issues 1-3, April 2005, Pages 256-262 Proceedings of the E-MRS 2004 Spring Meeting;

Physics

Condensed Matter

Materials Science

19 pages, 5 figures, PDF only; in press on Comp.Mat.Sci

Scientific paper

Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a 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 maechanism 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.

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