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Article Citation - WoS: 1Citation - Scopus: 1Penta-Graphene/SnS2 Heterostructures with Z-Scheme Charge Transfer for Efficient Photocatalytic Water Splitting(Amer Chemical Soc, 2025) Nasoz, Duygu Lale; Surucu, Ozge; Wang, Xiaotian; Surucu, Gokhan; Sarac, Yasemin; Gencer, AysenurThe 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.Article Citation - WoS: 5Citation - Scopus: 5Performance Analysis of Cusbse2 Thin-Film Solar Cells With Cd-Free Window Layers(Elsevier, 2024) Surucu, Gokhan; Bal, Ersin; Gencer, Aysenur; Parlak, Mehmet; Surucu, OzgeThis study investigates novel thin-film solar cells featuring CuSbSe2 (CASe) with ZnSnO and ZnMgO windows in the layer superstrate structure. For glass/ITO/ZnMgO/CASe/Cu + Au, the J-V measurements reveal a shortcircuit current density (Jsc) of 19.4 mA/cm2, an open-circuit voltage (Voc) of 0.28 Volts, a fill factor (FF) of 39.14 %, and a power conversion efficiency (eta) of 2.13 %. Similarly, glass/ITO/ZnSnO/CASe/Cu + Au exhibits Jsc around 19.6 mA/cm2, Voc around 0.31 Volts, FF around 40 %, and eta of 2.43 %. This paper is a pioneering contribution, introducing novel thin-film solar cells with a distinctive superstrate structure utilizing CASe in conjunction with ZnSnO and ZnMgO windows. The comprehensive study presents the first-ever characterization and performance evaluation of these innovative configurations, shedding light on their unique potential in advancing sustainable solar energy technology.
