Stable monolayer honeycomb-like structures of RuX2 (X=S,Se)

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dc.citation.epage155415-8en_US
dc.citation.issueNumber15en_US
dc.citation.spage155415-1en_US
dc.citation.volumeNumber94en_US
dc.contributor.authorErsan, F.en_US
dc.contributor.authorCahangirov, S.en_US
dc.contributor.authorGökoğlu, G.en_US
dc.contributor.authorRubio, A.en_US
dc.contributor.authorAktürk, E.en_US
dc.date.accessioned2018-04-12T10:43:55Z
dc.date.available2018-04-12T10:43:55Z
dc.date.issued2016-10en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractRecent studies show that several metal oxides and dichalcogenides (MX2), which exist in nature, can be stable in two-dimensional (2D) form and each year several new MX2 structures are explored. The unstable structures in H (hexagonal) or T (octahedral) forms can be stabilized through Peierls distortion. In this paper, we propose new 2D forms of RuS2 and RuSe2 materials. We investigate in detail the stability, electronic, magnetic, optical, and thermodynamic properties of 2D RuX2 (X=S,Se) structures from first principles. While their H and T structures are unstable, the distorted T structures (T′-RuX2) are stable and have a nonmagnetic semiconducting ground state. The molecular dynamic simulations also confirm that T′-RuX2 systems are stable even at 500 K without any structural deformation. T′-RuS2 and T′-RuSe2 have indirect band gaps with 0.745 eV (1.694 eV with HSE) and 0.798 eV (1.675 eV with HSE) gap values, respectively. We also examine their bilayer and trilayer forms and find direct and smaller band gaps. We find that AA stacking is more favorable than the AB configuration. The new 2D materials obtained can be good candidates with striking properties for applications in semiconductor electronic, optoelectronic devices, and sensor technology.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:43:55Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1103/PhysRevB.94.155415en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/36548
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.94.155415en_US
dc.source.titlePhysical Review Ben_US
dc.titleStable monolayer honeycomb-like structures of RuX2 (X=S,Se)en_US
dc.typeArticleen_US

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