First-Principles Study of the Surface of Wurtzite ZnO and ZnS - Implications for Nanostructure Formation

The microscopic properties of several ZnO and ZnS surfaces of low Miller index are investigated through first-principles calculation of the surface energy, crystal structure and electronic structure. Generally, the non-polar surfaces such as (1010) and (1120) are found to be more stable than the polar (0001)-Zn surface. The (1120) surface is found to be the most stable for both ZnO and ZnS semiconductors and the (1010) surface is found to have a slightly larger surface energy. These are consistent with the abundant observations of ZnO nanostructures having (1120) and (1010) surfaces. The near-surface structures and electronic structures are discussed. KCI Citation Count: 31