Bandgap Engineering of Two-Dimensional Double Perovskite Cs₄AgBiBr₈/WSe₂ Heterostructure from Indirect Bandgap to Direct Bandgap by Introducing Se Vacancy.

ABSTRACT: Heterostructures based on layered materials are considered next-generation photocatalysts due to their unique mechanical, physical, and chemical properties. In this work, we conducted a systematic first-principles study on the structure, stability, and electronic properties of a 2D monolayer WSe₂/Cs₄AgBiBr₈ heterostructure. We found that the heterostructure is not only a type-II heterostructure with a high optical absorption coefficient, but also shows better optoelectronic properties, changing from an indirect bandgap semiconductor (about 1.70 eV) to a direct bandgap semiconductor (about 1.23 eV) by introducing an appropriate Se vacancy. Moreover, we investigated the stability of the heterostructure with Se atomic vacancy in different positions and found t

SUBMITTER: Cai Y 

PROVIDER: S-EPMC10221128 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature