| Summary: | Charge separation is the most important factor in determining the photocatalytic activity of a 2D/2D heterostructure. Despite the exclusive advantages of 2D/2D heterostructure semiconductor systems such as large surface/volume ratios, their use in photocatalysis is limited due to the low efficiency of charge separation and high recombination rates. As a remedy for the weak interlayer binding and low carrier transport efficiency in 2D/2D heterojunctioned semiconductors, we suggested an impurity intercalation method for the 2D/2D interface. PtS<sub>2</sub>/C<sub>3</sub>N<sub>4</sub>, as a prototype heterojunction material, was employed to investigate the effect of anion intercalation on the charge separation efficiency in a 2D/2D system using density functional theory. With oxygen intercalation at the PtS<sub>2</sub>/C<sub>3</sub>N<sub>4</sub> interface, a reversed and stronger localized dipole moment and a built-in electric field were induced in the vertical direction of the PtS<sub>2</sub>/C<sub>3</sub>N<sub>4</sub> interface. This theoretical work suggests that the anion intercalation method can be a way to control built-in electric fields and charge separation in designs of 2D/2D heterostructures that have high photocatalytic activity.
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