First principles study on electronic, optical and catalytic properties of designed Zr-doped structures based on Hf2CO2

Abstract

In this paper, based on the structure of Hf2CO2, we designed three new structures by Zr-doped, the HfZrCO2 monolayer, HfZrCO2 bilayer and HfZrCO2/Hf2CO2 vdW heterostructure. By calculating their electronic properties, we found that they all possess suitable band gap and band edge positions to absorb sunlight to promote the water splitting reactions. To explore the catalytic efficiency, their photo-induced carries separate mechanisms are explored. Results show photo-induced electrons and holes are effectively separate by localized charge for HfZrCO2 monolayer and HfZrCO2 bilayer. While for the HfZrCO2/Hf2CO2 vdW heterostructure, the photo-induced carries separate by the build-in electric field at the interfaces. Results of optical properties show that these three structures have a considerable absorption coefficient in visible and ultraviolet region. In all, they are all potential water splitting photocatalysts.