Exploring the Effects of Crystal Facet Orientation at the Heterojunction Interface on Charge Separation for Photoanodes.

As one of the most effective strategies to promote the spatial separation of charges, constructing heterojunction has received extensive attention in recent years. However, it remains unclear whether the crystal facet orientation (CFO) at the heterojunction interface is contributory to charge separation. Herein, three types of TiO 2 /CdS heterojunction films with different CFOs at the heterojunction interface were produced by adjusting the CdS CFO through in situ conversion. Among them, the TiO 2 /CdS film with a mixed CdS CFO showed the maximum photocurrent density and charge separation efficiency. In contrast, the TiO 2 /CdS film with a uniform CdS (100) (CdS-100) performed worst. According to the results of experimentation and DFT calculation, these three types of TiO 2 /CdS films varied significantly in electron transport time. This is attributable to the different Fermi levels of CdS CFO and the formation of different built-in electric fields upon coupling with TiO 2 . The rise in the Fermi level of CdS can increase the driving force required for charge migration at the heterojunction interface. Additionally, a stronger built-in electric field is conducive to charge separation. To sum up, these results highlight the significant impact of CFO at the heterojunction interface on charge separation.