Can Stable MoS2 Monolayers and Multilayers Be Constituted in the Biphenylene Network?

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dc.authoridBarth, JV/0000-0002-6270-2150
dc.authoridDemirci, Salih/0000-0002-1272-9603
dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.authoridAktürk, Ethem/0000-0002-1615-7841
dc.contributor.authorGorkan, Taylan
dc.contributor.authorDemirci, Salih
dc.contributor.authorV. Barth, Johannes
dc.contributor.authorAktürk, Ethem
dc.contributor.authorÇıracı, Salim
dc.date.accessioned2025-01-21T16:36:18Z
dc.date.available2025-01-21T16:36:18Z
dc.date.issued2023
dc.departmentKırıkkale Üniversitesi
dc.description.abstractBased on the first-principles calculations, we predict that the well-known 2H-MoS2 monolayer of the trigonal prismatic phase appearing in a hexagonal network can also constitute another stable phase in the biphenylene network (B-MoS2). It consists of the connected octagon, hexagon and square rings and hence maintains the same numbers of neighbors of the constituent atoms, but its bonds between transition metal and chalcogen atoms are deformed to construct a direct but narrow band gap semiconductor with directional electronic conduction and optical properties with strong absorption in the near-infrared region. It has softer mechanical properties and site specific chemical activities of the same kind of constituent atoms. In the same way, vacancies of different chalcogen atoms in the cell attain different defect states in the band gap. This phase can remain stable above the room temperature and has a cohesive energy comparable to all the other 2D phases of the same compound. In fact, transitions from the 2H-phase to the B-phase can be possible. The B-phase can form multilayers and also a metallic 3D layered, van der Waals crystal with weak interlayer coupling. The narrow band gap of the monolayer is reduced in the bilayer but diminishes in multilayers and 3D layered crystals to change the semiconductor to a metal. Even more interesting is that B-MoS2 is versatile for the modulation of the band gap, even for the metal-insulator transition under applied strains.
dc.description.sponsorshipTUBA, The Turkish Academy of Science; Alexander von Humboldt Foundation; National Center for High-Performance Computing of Turkey (UHeM) [5004132016]
dc.description.sponsorshipS.C. thanks TUBA, The Turkish Academy of Science for the financial support. E.A. acknowledges the Alexander von Humboldt Foundation for a Research Fellowship for Experienced Researchers. The computational resources are provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), the Leibniz Supercomputing Centre and the National Center for High-Performance Computing of Turkey (UHeM) under the Grant No. 5004132016 program.
dc.identifier.doi10.1021/acs.jpcc.3c00388
dc.identifier.endpage8777
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.issue18
dc.identifier.scopus2-s2.0-85156274135
dc.identifier.scopusqualityQ1
dc.identifier.startpage8770
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.3c00388
dc.identifier.urihttps://hdl.handle.net/20.500.12587/24294
dc.identifier.volume127
dc.identifier.wosWOS:000984320600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241229
dc.titleCan Stable MoS2 Monolayers and Multilayers Be Constituted in the Biphenylene Network?
dc.typeArticle

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