Novel Janus XGa-PbP (X = S, Se) monolayers: excellent photocatalysts for overall water splitting.

ABSTRACT: The search for efficient and sustainable materials for solar-driven water splitting has intensified with the emergence of two-dimensional (2D) Janus structures. In this work, we theoretically design and explore two novel Janus monolayers, SGa-PbP and SeGa-PbP, using first-principles calculations. Our results reveal that both monolayers are dynamically, thermally, and mechanically stable, and exhibit direct band gaps (0.93 eV for SGa-PbP and 1.24 eV for SeGa-PbP) ideally suited for visible-light absorption. Impressively, these systems display strong optical absorption in the visible and ultraviolet regions, with absorption coefficients reaching 10⁵ cm^-1. The asymmetric structure induces built-in electric fields that enhance charge separation, while the PbP surface prov

SUBMITTER: Chaoui K 

PROVIDER: S-EPMC12395936 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature