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We have performed accurate \emph{ab--initio} pseudopotential calculations forthe structural and electronic properties of ZnSe/GaAs(001) heterostructureswith interface configurations accounting for charge neutrality prescriptions.Beside the simplest configurations with atomic interdiffusion we consider alsosome configurations characterized by As depletion and cation vacancies,motivated by the recent successfull growth of ZnSe/GaAs pseudomorphicstructures with minimum stacking fault density characterized by the presence ofa defected (Zn,Ga)Se alloy in the interface region. We find that--underparticular thermodynamic conditions--some defected configurations are favouredwith respect to undefected ones with simple anion or cation mixing, and thatthe calculated band offsets for some defected structures are compatible withthose measured. Although it is not possible to extract indications about theprecise interface composition and vacancy concentration, our results supportthe experimental indication of (Zn,Ga)Se defected compounds in high-qualityZnSe/GaAs(001) heterojunctions with low native stacking fault density. Therange of measured band offset suggests that different atoms at interfacesrearrange, with possible presence of vacancies, in such a way that not onlylocal charges but also ionic dipoles are vanishing.Comment: 26 pages. 5 figures, revised version, in press (Physical Review B

physical review. b, condensed matter and materials physics

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Zn</mml:mi><mml:mi mathvariant="normal">Se</mml:mi><mml:mo>∕</mml:mo><mml:mi mathvariant="normal">Ga</mml:mi><mml:mi mathvariant="normal">As</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>heterostructures with defected interfaces: Structural, thermodynamic, and electronic properties

ZnSe∕GaAs(001)heterostructures with defected interfaces: Structural, thermodynamic, and electronic properties