WSi2N4/XSe and WSiGeN4/XSe (X=Al, Ga, and In) heterostructures for photocatalytic water splitting: a DFT investigation
RSC Advances, cilt.16, sa.37, ss.39999-40018, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 16 Sayı: 37
- Basım Tarihi: 2026
- Doi Numarası: 10.1039/d6ra03112a
- Dergi Adı: RSC Advances
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, Directory of Open Access Journals
- Sayfa Sayıları: ss.39999-40018
- Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet
Özet
The research for an effective photocatalyst is ongoing, and this study considers the WSi2N4/XSe and WSiGeN4/XSe (X = Al, Ga, and In) heterostructures for photocatalytic water splitting using Density Functional Theory. The heterostructures are constructed using a 7 × 7 × 1 supercell for the WSi2N4 and WSiGeN4 monolayers and 2 × 2 × 1 supercell for the XSe monolayers. The structural optimizations reveal that the heterostructures with the InSe monolayers have positive binding energy, which reveals their structural instability. The WSi2N4/XSe and WSiGeN4/XSe (X = Al and Ga) heterostructures have been further considered for their mechanical and thermodynamic stabilities, where all the heterostructures are structurally, mechanically, and thermodynamically stable. The electronic properties of WSi2N4/XSe and WSiGeN4/XSe (X = Al and Ga) heterostructures are studied in detail using PBE and HSE methods. The WSi2N4/AlSe, WSi2N4/GaSe, and WSiGeN4/AlSe heterostructures have band gaps as 1.83 eV, 1.66 eV and 1.69 eV, respectively, that satisfy the band gap requirement for photocatalytic water splitting. In addition, the valence band and conduction band levels are determined that must satisfy the redox potential. This analysis reveals that the WSi2N4/AlSe and WSi2N4/GaSe heterostructures have an S-scheme mechanism, while the WSiGeN4/AlSe heterostructure has a type-II mechanism. Furthermore, the optical properties and solvent effect are investigated to reveal the performance of these heterostructures further. The present study determines the stability of WSi2N4/XSe and WSiGeN4/XSe heterostructures and examines their photocatalytic water splitting potential in detail. It is therefore posited that the results presented in this study will serve as a guide to inform future studies and pave the way for new research in this field.