Abstract
Two different cluster models mimicking bulk zinc oxide have been developed and tested. The goal has been to incorporate both the ionic and the covalent effects which are present in the bonding between zinc and oxygen. In the first model, termed the dipole model, the building units are neutral ZnO molecules. The binding within this unit is allowed to have covalent contributions, but the binding between different units is assumed to have only small covalent contributions. In the second model, termed the covalent model, the covalent character of the bonding between zinc and oxygen is emphasized. The building units are one-dimensional covalently bound chains of ZnO units. The dangling bonds in these chains are closed by adding hydrogen atoms and/or copper atoms. Both the dipole and the covalent model of zinc oxide give results for the band-gap which are at most in qualitative agreement with experimental measurements. For these models to be useful as quantitative tools in the future, further development is needed.
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Boussard, P., Siegbahn, P.E.M., Wahlgren, U. (1993). Cluster Models of Zinc Oxide Including Ionic and Covalent Effects. In: Freund, HJ., Umbach, E. (eds) Adsorption on Ordered Surfaces of Ionic Solids and Thin Films. Springer Series in Surface Sciences , vol 33. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78632-7_18
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DOI: https://doi.org/10.1007/978-3-642-78632-7_18
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