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

The surface energies of eight oblique surfaces of wurtzite ZnO and ZnS, (10¯11), (10¯12), (11¯21),and (11¯22), are estimated by using first-principles calculations. Calculations for simple cases of atom addition are performed to understand the fast growth of wurtzite ZnO and ZnS in the [0001]direction. The slow growth of wurtzite ZnO and ZnS in the [000¯1] direction is ascribed to the relatively weak cohesion of zinc atoms to the (000¯1)-O or S surface. The average electric fields inside ZnO and ZnS are estimated. KCI Citation Count: 21