Two-dimensional Pd₃(AsSe₄)₂ as a photocatalyst for the solar-driven oxygen evolution reaction: a first-principles study.

ABSTRACT: The relationship between the structure and properties of materials is the core of material research. Bulk Pd₃(PS₄)₂ materials have been successfully synthesized in the field of three-dimensional materials. After that, various studies on two-dimensional layered materials were conducted. Inspired by these successes, this work used density functional theory based on first principles to explore similar two-dimensional Pd₃(AsX₄)₂, where X is S, Se, or Te belonging to the same group. Our findings demonstrate that the Pd₃(AsS₄)₂ and Pd₃(AsSe₄)₂ monolayers, with HSE06 band gaps of 2.37 and 1.36 eV, respectively, are indirect semiconductors. Additionally, their carrier

SUBMITTER: Gao Z 

PROVIDER: S-EPMC10103178 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature