Manipulatable interface electric field and charge transfer in a 2d/2d heterojunction photocatalyst via oxygen intercalation

Minyeong Je, Eun Seob Sim, Jungwook Woo, Heechae Choi*, Yong Chae Chung

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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. PtS2/C3N4, 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 PtS2/C3N4 interface, a reversed and stronger localized dipole moment and a built-in electric field were induced in the vertical direction of the PtS2/C3N4 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.

Original languageEnglish
Article number469
Issue number5
Publication statusPublished - May 2020
Externally publishedYes


  • 2D/2D heterostructure
  • Density functional theory
  • Graphitic carbon nitrides
  • Intercalation
  • Photocatalytic water splitting
  • Platinum disulfides


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