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

Abstract
The surface energies of several oblique surfaces of wurtzite ZnO and ZnS - (10$ar1$1), (10$ar1$2), (11$ar2$1), and (11$ar2$2) are estimated by the first-principles calculations.Calculations for four simple cases of atom addition are carried to understand the fast growthof wurtzite ZnO and ZnS in [0001] direction.The slow growth of wurtzite ZnO and ZnS in [000$ar1$] direction is ascribed to the relatively weak cohesion of zinc atoms to (000$ar1$)-O or S surface.The average electric field inside of ZnO and ZnS are estimated.

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