ZnSe-GaAs001 heterostructures with defected interfaces: structural, thermodynamic and electronic propertiesReportar como inadecuado



 ZnSe-GaAs001 heterostructures with defected interfaces: structural, thermodynamic and electronic properties


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We have performed accurate \emph{ab-initio} pseudopotential calculations for the structural and electronic properties of ZnSe-GaAs001 heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside the simplest configurations with atomic interdiffusion we consider also some configurations characterized by As depletion and cation vacancies, motivated by the recent successfull growth of ZnSe-GaAs pseudomorphic structures with minimum stacking fault density characterized by the presence of a defected Zn,GaSe alloy in the interface region. We find that-under particular thermodynamic conditions-some defected configurations are favoured with respect to undefected ones with simple anion or cation mixing, and that the calculated band offsets for some defected structures are compatible with those measured. Although it is not possible to extract indications about the precise interface composition and vacancy concentration, our results support the experimental indication of Zn,GaSe defected compounds in high-quality ZnSe-GaAs001 heterojunctions with low native stacking fault density. The range of measured band offset suggests that different atoms at interfaces rearrange, with possible presence of vacancies, in such a way that not only local charges but also ionic dipoles are vanishing.



Autor: A. Stroppa; M. Peressi

Fuente: https://archive.org/







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