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We calculate formation energy and electronic structure of ultrathin (001) II—VI/IV semiconductor superlattices using the Korringa—Kohn—Rostoker all-electron method. Formation energies (∆H) are 2.18 eV for (Ge2 ) 1 (ZnSe)1 and 1.50 eV for (ZnS) 1 (Si2 ) 1 . The results of this work are significantly different from these by Ferraz and Srivastava who obtained ∆H =0.88 eV for (001) (Ge 2)1(ZnSe) and moreover the one-layer superlattices are metallic, which confirms the results by Ohno and Ito. The large formation energies surely lead to interfacial instability.

Formation Energy and Electronic Structure of II-VI/IV Semiconductor Superlattices