Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8679
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dc.contributor.authorBafekry, A.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorFadlallah, Mohamed M.-
dc.contributor.authorJappor, H. R.-
dc.contributor.authorHieu, N. N.-
dc.contributor.authorGhergherehchi, M.-
dc.contributor.authorGogova, D.-
dc.date.accessioned2022-07-30T16:45:48Z-
dc.date.available2022-07-30T16:45:48Z-
dc.date.issued2022-
dc.identifier.citationBafekry, A., Faraji, M., Fadlallah, M. M., Jappor, H. R., Hieu, N. N., Ghergherehchi, M., & Gogova, D. (2022). Ab-initio-driven prediction of puckered penta-like PdPSeX (XO, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties. Applied Surface Science, 582, 152356.en_US
dc.identifier.issn0169-4332-
dc.identifier.issn1873-5584-
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2021.152356-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/8679-
dc.description.abstractA systematic investigation of the structural, mechanical, electronic, and optical properties of puckered penta-like PdPSeX (X=O, S and Te) Janus monolayers has been performed by means of the plane wave density functional theory. It is confirmed that the pentagonal PdPSeX monolayers are dynamically and mechanical stable by means of analysis of their phonon dispersion curves and the Born condition under harmonic approximation, respectively. The PdPSeX Janus monolayers are disclosed as brittle two-dimensional materials (2DMs). The PBE (HSE06)-based calculations exhibit they are indirect semiconductors with bandgap values of 0.65 (1.44) eV, 1.20 (2.02) eV, and 0.98 (1.70) eV for PbPSeO, PbPSeS, and PbPSeTe monolayer, sequentially. The computational results demonstrate the PdPSeTe monolayer as the best suited candidate for visible light absorption and photocatalytic water splitting within the considered pentagonal PdPSeX monolayers. Our ab-initio-based outcomes provide an insight into the fundamental properties of the penta-like PdPSeX Janus structures and surely would motivate further experimental and theoretical studies to reveal the full application potential of this new type of 2DMs.en_US
dc.description.sponsorshipNational Research Foundation of Korea - Korean government [NRF-2015M2B2A4033123]; TUBITAK ULAKBIMen_US
dc.description.sponsorshipAcknowledgments This work was supported by the National Research Foundation of Korea grant funded by the Korean government (NRF-2015M2B2A4033123) . Computational resources were provided by TUBITAK ULAKBIM, at the High Performance and Grid Computing Center (TR-Grid e-Infrastructure) .en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subject2D materialsen_US
dc.subjectPuckered penta-like structureen_US
dc.subjectPdPSeX (X=O S Te)en_US
dc.subjectJanus monolayersen_US
dc.subjectElectro-optical and mechanical propertiesen_US
dc.subjectPhotocatalytic propertiesen_US
dc.subjectAb-initio-driven predictionen_US
dc.subjectPdse2en_US
dc.subjectStabilityen_US
dc.subjectPalladiumen_US
dc.subjectStrainen_US
dc.subjectLayersen_US
dc.titleAb-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic propertiesen_US
dc.typeArticleen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.identifier.volume582en_US
dc.authoridJappor, Hamad Rahman/0000-0002-8885-3985-
dc.authoridBafekry, Asadollah/0000-0002-9297-7382-
dc.identifier.wosWOS:000774192700004en_US
dc.identifier.scopus2-s2.0-85123177714en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.doi10.1016/j.apsusc.2021.152356-
dc.authorwosidJappor, Hamad Rahman/K-6055-2013-
dc.authorscopusid57208817264-
dc.authorscopusid57215436031-
dc.authorscopusid57103855100-
dc.authorscopusid50861445000-
dc.authorscopusid24471154800-
dc.authorscopusid35275008800-
dc.authorscopusid6603921476-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - İdari Personel ve Öğrencien_US
dc.identifier.scopusqualityQ1-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.languageiso639-1en-
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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