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      First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen

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          Abstract

          Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations of oxygen vacancies and hydrogen adatoms are considered. Assuming that the surfaces are in thermodynamic equilibrium with an O2 and H2 gas phase we determine a phase diagram of the lowest-energy surface structures. For a wide range of temperatures and pressures we find that hydrogen will be adsorbed at the surface, preferentially with a coverage of 1/2 monolayer. At high temperatures and low pressures the hydrogen can be removed and a structure with 1/4 of the surface oxygen atoms missing becomes the most stable one. The clean, defect-free surface can only exist in an oxygen-rich environment with a very low hydrogen partial pressure. However, since we find that the dissociative adsorption of molecular hydrogen and water (if also the Zn-terminated surface is present) is energetically very preferable, it is very unlikely that a clean, defect-free (000-1)-O surface can be observed in experiment.

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          Most cited references36

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          The stability of ionic crystal surfaces

          P Tasker (1979)
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            Dipole correction for surface supercell calculations

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              • Article: not found

              Optimally smooth norm-conserving pseudopotentials

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                Author and article information

                Journal
                27 February 2003
                Article
                10.1103/PhysRevB.69.045416
                cond-mat/0302578
                695ec663-155b-4b5f-b93d-5dfcb209da88
                History
                Custom metadata
                10 pages, 4 postscript figures. Uses REVTEX and epsf macros
                cond-mat.mtrl-sci

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