[PO-I1] Poster Session 1

[P1-61] Interfacial charge transfer and enhanced photocatalytic mechanism for Bi₂WO₆/BiOCl heterostructure: A first-principles theoretical study

^○Pan Li (Hebei Normal Univ., China)

First-principles calculations based on density functional theory are used to explore the interfacial structure and properties of the Bi₂WO₆/BiOCl heterojunction aiming at gaining insights into the photocatalytic mechanism of the Bi₂WO₆/BiOCl heterojunction. Bi₂WO₆/BiOCl interface has a good lattice match, with the interface formation energy is -4.67eV. The calculated band alignment between the Bi₂WO₆ and BiOCl reveals that the valence band offset and conduction band offset between BiOCl and Bi₂WO₆ are 0.37 eV and 1.02 eV, respectively. The calculated Mulliken charge population and electron difference density maps reveal that there is a self-induced internal electric field along the perpendicular direction to the layers in the BiOCl and Bi₂WO₆. Based on the obtained work function and band edge positions of BiOCl and Bi₂WO₆, the formation mechanism of the internal electric field at the interface of Bi₂WO₆/BiOCl heterostructure is studied. The existence of band offsets and the internal electric field can facilitate the separation of the photo-generated electron-hole pairs, resulting in the enhanced photocatalytic activities of the heterostructures.