Innovative 2d Materials for Efficient Photocatalysis: a Comparative Study for Wsi2n4, Wge2n4, and Their Janus Counterpart Wsigen4 Monolayers

dc.authorid Gencer, Ayşenur/0000-0003-2574-3516
dc.authorid Lisesivdin, Sefer Bora/0000-0001-9635-6770
dc.authorid ALTUNTAS, GOZDE/0000-0003-4504-0850
dc.authorid SURUCU, Ozge/0000-0002-8478-1267
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorscopusid 59203558400
dc.authorscopusid 35957498000
dc.authorscopusid 16242267700
dc.authorscopusid 59204263700
dc.authorscopusid 56192995000
dc.authorscopusid 6506652588
dc.authorscopusid 6506652588
dc.authorwosid Gencer, Ayşenur/A-3727-2016
dc.authorwosid Lisesivdin, Sefer Bora/A-9748-2008
dc.authorwosid SURUCU, Gokhan/JJD-7550-2023
dc.contributor.author Himmet, F.
dc.contributor.author Surucu, G.
dc.contributor.author Lisesivdin, S. B.
dc.contributor.author Surucu, O.
dc.contributor.author Altuntas, G.
dc.contributor.author Bostan, B.
dc.contributor.author Gencer, A.
dc.contributor.other Electrical-Electronics Engineering
dc.date.accessioned 2024-09-10T21:32:56Z
dc.date.available 2024-09-10T21:32:56Z
dc.date.issued 2024
dc.department Atılım University en_US
dc.department-temp [Himmet, F.] Gazi Univ, Grad Sch Nat & Appl Sci, Turkiye, TR-06500 Ankara, Turkiye; [Surucu, G.] Gazi Univ, Fac Technol, Dept Energy Syst Engn, TR-06500 Ankara, Turkiye; [Lisesivdin, S. B.] Gazi Univ, Fac Sci, Dept Phys, Turkiye, TR-06500 Ankara, Turkiye; [Surucu, O.] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkiye; [Altuntas, G.; Bostan, B.] Gazi Univ, Fac Technol, Dept Met & Mat Engn, TR-06500 Ankara, Turkiye; [Gencer, A.] Karamanoglu Mehmetbey Univ, Kamil Ozdag Fac Sci, Dept Phys, TR-70200 Karaman, Turkiye en_US
dc.description Gencer, 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/0000-0002-3910-8575 en_US
dc.description.abstract In 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. en_US
dc.description.sponsorship Gazi University Scientific Research Projects Coordination Unit [FGA -2023-8982] en_US
dc.description.sponsorship The 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. en_US
dc.description.woscitationindex Science Citation Index Expanded
dc.identifier.citationcount 0
dc.identifier.doi 10.1016/j.ijhydene.2024.06.304
dc.identifier.endpage 772 en_US
dc.identifier.issn 0360-3199
dc.identifier.issn 1879-3487
dc.identifier.scopus 2-s2.0-85197521077
dc.identifier.startpage 761 en_US
dc.identifier.uri https://doi.org/10.1016/j.ijhydene.2024.06.304
dc.identifier.uri https://hdl.handle.net/20.500.14411/7278
dc.identifier.volume 78 en_US
dc.identifier.wos WOS:001262624400001
dc.identifier.wosquality Q1
dc.institutionauthor Sürücü, Özge
dc.language.iso en en_US
dc.publisher Pergamon-elsevier Science Ltd en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 2
dc.subject Photocatalytic water splitting en_US
dc.subject Density functional theory en_US
dc.subject Machine learning force fields (MLFF) en_US
dc.subject Electronic properties en_US
dc.subject pH-dependent redox reaction levels en_US
dc.title Innovative 2d Materials for Efficient Photocatalysis: a Comparative Study for Wsi2n4, Wge2n4, and Their Janus Counterpart Wsigen4 Monolayers en_US
dc.type Article en_US
dc.wos.citedbyCount 2
dspace.entity.type Publication
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