Abstract
The microscopic properties of several ZnO and ZnS surfaces of low Miller index are investigated through rst-principles calculation of the surface energy, crystal structure and electronic structure. Generally, the non-polar surfaces such as (10 10) and (11 20) are found to be more stable than the polar (0001)-Zn surface. The (11 20) surface is found to be the most stable for both ZnO and ZnS semiconductors and the (10 10) surface is found to have a slightly larger surface energy. These are consistent with the abundant observations of ZnO nanostructures having (11 20) and (10 10) surfaces. The near-surface structures and electronic structures are discussed.
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