Vol.4 No.8 (August 2014)
Ag Incorporation on ZnO(10 0) Surface: First Principles Study
Based on the density function theory, we have performed first principles calculations of energetic stability and conductive properties and electronic structure of Ag incorporation on ZnO (10 0) surface, and after calculations, we have analyzed the relaxation of the structure and formation energy of Ag incorporation on ZnO (10 0) surface at different layers. Our results show that com-pared with pure ZnO (10 0), there is an obvious effect on the relaxation of the structure for Ag incorporation on ZnO (10 0) surface. Simultaneously, we found that the formation energy of the Ag incorporation on the first layer is the lowest in all cases. Therefore, Ag incorporation on the first layer is the most stable, which indicates that Ag atom prefers to collect in the surface layer instead of the bulk. And we found that the system for Ag incorporation on ZnO (10 0) surface demonstrates as p-type, which is in favors of fabricating p-type material. However, the ionization of Ag incorporation on ZnO (10 0) surface is much higher, which hinders the electronic ionize.
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