First-principles study of the atomic reconstructions of ZnSe(100) surfaces

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Abstract
We examine the reconstructions and surface energies of ZnSe(100) surfaces by first-principles total-energy calculations. The surface energies for the Zn- and Se-terminated (1×1), (1×2), (2×1), (2×2), and Zn-terminated (4×2) reconstructed surfaces consisting of various combinations of dimers and vacancies are determined as a function of coverage and atomic chemical potential. For the Zn- and Se-terminated surfaces, dimerization lowers the energies by 2.12 and 1.08 eV per dimer, respectively. When exchange with bulk Zn or Se reservoirs is considered, a c(2×2) Zn-vacancy structure is found to be energetically more favorable than a dimer structure for the Zn-terminated surface, while a (2×1) dimer structure is the most favorable one for the Se-terminated surface.