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dc.contributor.authorGan, Liyong
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-05-14T08:33:01Z
dc.date.available2015-05-14T08:33:01Z
dc.date.issued2014-03-19
dc.identifier.citationTwo-dimensional square ternary Cu 2 MX 4 ( M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory 2014, 89 (12) Physical Review B
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doi10.1103/PhysRevB.89.125423
dc.identifier.urihttp://hdl.handle.net/10754/552821
dc.description.abstractTwo-dimensional (2D) materials often adopt a hexagonal lattice. We report on a class of 2D materials, Cu2MX4 (M = Mo, W; X = S, Se), that has a square lattice. Up to three monolayers, the systems are kinetically stable. All of them are semiconductors with band gaps from 2.03 to 2.48 eV. Specifically, the states giving rise to the valence band maximum are confined to the Cu and X atoms, while those giving rise to the conduction band minimum are confined to the M atoms, suggesting that spontaneous charge separation occurs. The semiconductive nature makes the materials promising for transistors, optoelectronics, and solar energy conversion. Moreover, the ferromagnetism on the edges of square Cu2MX4 nanoribbons opens applications in spintronics.
dc.publisherAmerican Physical Society (APS)
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.89.125423
dc.rightsArchived with thanks to Physical Review B
dc.titleTwo-dimensional square ternary Cu2MX4 (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalPhysical Review B
dc.eprint.versionPublisher's Version/PDF
kaust.personGan, Liyong
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T09:39:44Z


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