Effect of hydrogen passivation on electrical and optical properties of ZnO@ZnS heterostructure NW by first-principles

The effects of hydrogen passivation on ZnO/ZnS and ZnS/ZnO core/shell NW were studied based on Density Functional Theory of the first-principles. The results indicate that the effect of hydrogen passivation on geometry structural relaxation of ZnS/ZnO core/shell NW is tremendous, and the band gap increased from 1.21 to 2.46 eV. For ZnO/ZnS core/shell NW, hydrogen passivation greatly enhances the plasma frequency, which has little effect on the...