Atomic structure of polar (111) surfaces of GaAs and ZnSe

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Abstract
Considerable evidence for the presence of 1/4 of a monolayer of vacancies on the 2×2 reconstructed (111) surfaces of III–V semiconductors has accumulated during the last year. Very little is known, however, about the corresponding surfaces of II–VI semiconductors. The results of total-energy calculations on relaxed and 2×2-reconstructed Zn(111) surfaces of ZnSe presented in this paper show that vacancy formation is also energetically favorable on II–VI surfaces. The vacancy induced reconstruction transforms the surface atomic and electronic structure into those of a nonpolar (110)-type surface. All surface states are removed from the fundamental band gap as a result of vacancy reconstruction. For ZnSe the highest occupied Se-derived surface states are calculated to lie 1.0–1.5 eV below the bulk valence band maximum.

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