Innovative 2D materials for efficient photocatalysis: A comparative study for WSi2N4, WGe2N4, and their janus counterpart WSiGeN4 monolayers

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dc.authoridGencer, Ayşenur/0000-0003-2574-3516
dc.contributor.authorHimmet, F.
dc.contributor.authorSurucu, G.
dc.contributor.authorLisesivdin, S. B.
dc.contributor.authorSürücü, O.
dc.contributor.authorAltuntaş, G.
dc.contributor.authorBostan, B.
dc.contributor.authorGencer, A.
dc.date.accessioned2025-01-12T17:19:43Z
dc.date.available2025-01-12T17:19:43Z
dc.date.issued2024
dc.departmentKaramanoğlu Mehmetbey Üniversitesi
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Fizik Bölümü
dc.description.abstractIn 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.
dc.description.sponsorshipGazi University Scientific Research Projects Coordination Unit [FGA -2023-8982]
dc.description.sponsorshipThe numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and Istanbul Technical University National Center for High -Performance Computing (ITU-UHEM) . And the Gazi University Scientific Research Projects Coordination Unit supported this work under Project Number FGA -2023-8982.
dc.identifier.doi10.1016/j.ijhydene.2024.06.304
dc.identifier.endpage772
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.scopus2-s2.0-85197521077
dc.identifier.scopusqualityQ1
dc.identifier.startpage761
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2024.06.304
dc.identifier.urihttps://hdl.handle.net/11492/10175
dc.identifier.volume78
dc.identifier.wosWOS:001262624400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorGencer, Ayşenur
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofInternational Journal of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPhotocatalytic Water Splitting
dc.subjectDensity Functional Theory
dc.subjectMachine Learning Force Fields (MLFF)
dc.subjectElectronic Properties
dc.subjectpH-dependent Redox Reaction Levels
dc.titleInnovative 2D materials for efficient photocatalysis: A comparative study for WSi2N4, WGe2N4, and their janus counterpart WSiGeN4 monolayers
dc.typeArticle

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