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

ABSTRACT

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 geometrical structure, band gap width and optical properties. The ZnO/ZnS core/shell NW has high light transmittance in the visible light region, and have unique narrow absorption peak in the ultraviolet region. Therefore, it is an excellent material for the preparation of transparent UV light application.

KEYWORDS:

• Passivation
• electronic properties
• optical properties and first-principles

Additional information

Funding

This work is supported by National Natural Science Foundation of China (Grant No.61664008) and the Special Research Funds for Discipline Construction of High Level University Project, China (Grant No.2015SXTS02).