201. First principles study on electronic, optical and catalytic properties of designed Zr-doped structures based on Hf2CO2.
- Author
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Feng, Shiquan, Zhao, Jianling, Yang, Yang, Xie, Luogang, Li, Xiaodong, Cheng, Xuerui, Wang, Zheng, and Liang, Yongfu
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ELECTRONIC band structure , *MONOMOLECULAR films , *OPTICAL properties , *CONDUCTION bands , *BAND gaps , *CARBON dioxide - Abstract
• We designed new HfZrCO 2 monolayer, HfZrCO 2 bilayer and HfZrCO 2 /Hf 2 CO 2 heterostructure. • Their separation mechanisms of photo-induced carriers are discussed. • Their good light absorption ability supports them as water-splitting photocatalysts. In this paper, based on the structure of Hf 2 CO 2 , we designed three new structures by Zr-doped, the HfZrCO 2 monolayer, HfZrCO 2 bilayer and HfZrCO 2 /Hf 2 CO 2 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 HfZrCO 2 monolayer and HfZrCO 2 bilayer. While for the HfZrCO 2 /Hf 2 CO 2 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. In following Figure, we presented the side view, top view structure, the band structure and the electronic localization function of HfZrCO 2 bilayers. Compared with HfZrCO 2 monolayer, its band gap is narrowed, but still larger than the span from oxidation potential to reduction potential of water splitting (1.23 eV). From Figure (c), it can be seen that the valence band maximum (VBM) and conduction band minimum (CBM) are contributed by both two layers, which means the photo-induced carriers cannot be effectively separated into different layers. But the electronic localization function of HfZrCO 2 bilayers (show in Figure (d)) is similar to HfZrCO 2 monolayer. It means that, although the effect is not as good as separating different layers, the photo-induced electrons and holes can still be divided in different region in the same layer, which also reduces the combination of photo-induced carriers and improve the catalytic efficiency. Figure. Structure of HfZrCO 2 bilayers (a) Side view, (b) Top view; (c) the band structure of HfZrCO 2 bilayers; (d) the electronic localization functions of HfZrCO 2 bilayers. [Display omitted] [ABSTRACT FROM AUTHOR]
- Published
- 2024
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