Harmonizing the Electronic Structures on BiOI with Active Oxygen Vacancies toward Facet‐Dependent Antibacterial Photodynamic Therapy

Abstract Due to the unique surface atomic arrangement, exposed facets and defects of nanomaterials play critical roles in their physicochemical properties. Herein, BiOI nanosheets with the same type of defects on different exposed facets such as {001} (BI‐001) and {110} (BI‐110) are engineered to harmonize the electronic structures for antibacterial applications. Results demonstrate that BI‐110 exhibits higher activity in killing Escherichia coli under 808 nm light irradiation than that of BI‐001 due to its superior electronic structures. The density functional theory calculations show that BI‐110 with its excellent geometric effect exhibits stronger adsorption to O 2, leading to the formation of highly concentrated single oxygen species, which causes excellent antibacterial performance. This work with the combination of facets engineering and vacancy engineering will inspire future studies on antibacterial photodynamic therapy.