Himmet, F.Surucu, G.Lisesivdin, S. B.Surucu, O.Altuntas, G.Bostan, B.Gencer, A.Electrical-Electronics Engineering2024-09-102024-09-10202400360-31991879-348710.1016/j.ijhydene.2024.06.3042-s2.0-85197521077https://doi.org/10.1016/j.ijhydene.2024.06.304https://hdl.handle.net/20.500.14411/7278Gencer, Ayşenur/0000-0003-2574-3516; Lisesivdin, Sefer Bora/0000-0001-9635-6770; ALTUNTAS, GOZDE/0000-0003-4504-0850; SURUCU, Ozge/0000-0002-8478-1267; SURUCU, Gokhan/0000-0002-3910-8575In pursuit of environmentally friendly and effective photocatalytic materials for water splitting, this research paper presents a thorough evaluation of WSi2N4, WGe2N4, and their Janus counterpart WSiGeN4 monolayers through the application of Density Functional Theory. The study elucidates the optical, electronic, and structural characteristics of these monolayers, thereby demonstrating their potential as highly favorable contenders for applications involving photocatalytic water splitting. By means of comprehensive optimization and analysis, it is shown that these monolayers possess advantageous characteristics, such as favorable band gaps, stable work functions, and stability over a broad pH range. These attributes are of utmost importance in ensuring the effectiveness of hydrogen evolution reaction (HER). The inclusion of Janus WSiGeN4, which possesses an intrinsic mirror asymmetry, significantly improves the photocatalytic efficacy of the material. This is achieved by meeting the demands of optimal redox reaction levels in both the conduction and valence bands. In conjunction with machine learning force fields, ab initio molecular dynamics (AIMD) simulations validate the thermal stability of these monolayers at 300 K. In addition, our analysis of the optical properties reveals substantial absorption in the visible spectrum - vital for photocatalytic applications powered by solar energy. In summary, the research highlights the potential of Janus WSiGeN4, WGe2N4, and WSi2N4 monolayers as multifunctional and effective substances for forthcoming photocatalytic water -splitting systems. This advancement indicates of a significant stride in the direction of sustainable energy solution development.eninfo:eu-repo/semantics/closedAccessPhotocatalytic water splittingDensity functional theoryMachine learning force fields (MLFF)Electronic propertiespH-dependent redox reaction levelsArticleQ1N/A78761772WOS:001262624400001