Nasoz, Duygu LaleSurucu, OzgeWang, XiaotianSurucu, GokhanSarac, YaseminGencer, AysenurPhysics GroupElectrical-Electronics Engineering06. School Of Engineering01. Atılım University2025-10-062025-10-0620251932-74471932-745510.1021/acs.jpcc.5c036642-s2.0-105016679392https://doi.org/10.1021/acs.jpcc.5c03664https://hdl.handle.net/20.500.14411/10834The present study explores the photocatalytic potential of penta-graphene (PG) and SnS2 monolayers, along with their heterostructures (PG/SnS2), using Density Functional Theory (DFT). Structural analysis confirms that the PG/SnS2 heterostructure exhibits enhanced stability, efficient charge separation, and suitable band alignment. Optimized lattice parameters (3.66 & Aring; for PG and 3.88 & Aring; for SnS2) closely matched literature values, while ab initio molecular dynamics (AIMD) confirmed thermodynamic stability at 300 K. The heterostructure's band gap of 2.75 eV (HSE method) supports visible light absorption, and the band edge positions enable hydrogen and oxygen evolution reactions across pH 0 to 6. Optical analysis reveals significant visible-light absorption with an optical band gap of 1.43 eV. Additionally, this study identifies a Z-scheme charge transfer mechanism in the PG/SnS2 heterostructure, facilitated by an internal built-in electric field that drives directional charge migration, effectively enhancing electron-hole separation and suppressing recombination losses. This Z-scheme mechanism optimizes redox reactions, making PG/SnS2 a highly efficient photocatalyst for solar-driven hydrogen production. Furthermore, the effect of water solvent is investigated, and it reveals that this heterostructure is stable under water solvent, having suitable band edges for the photocatalytic water splitting. These findings highlight the PG/SnS2 heterostructure as a promising candidate for sustainable hydrogen generation, offering a new perspective for the design of next-generation 2D photocatalytic materials.eninfo:eu-repo/semantics/closedAccessArticle