First-principles study on enhancing the photocatalytic hydrogen evolution performance in Cs₃Bi₂I₉/MoS₂ heterostructure with interfacial defect engineering.

ABSTRACT: Hydrogen has been attracting continuously growing interest as a highly efficient and clean energy source for replacing fossil fuels in the future, and thus developing highly efficient photocatalytic materials for hydrogen evolution is much desirable. In this work, we study the structural, electronic and optical properties of heterostructures composed of the bismuth-based vacancy-ordered iodide double perovskite Cs₃Bi₂I₉ and a two-dimensional dichalcogenide 2H-MoS₂ monolayer without and with a vacancy defect using first-principles calculations. Our calculations demonstrate that the Cs₃Bi₂I₉/MoS₂ heterostructures are energetically stable and induce an interfacial dipole moment, which is beneficial for the

SUBMITTER: Kim KM 

PROVIDER: S-EPMC12489549 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature