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Título

Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2

AutorCappelluti, E. ; Roldán, Rafael ; Silva-Guillén, José Ángel; Ordejón, Pablo ; Guinea, F.
Fecha de publicación2013
EditorAmerican Physical Society
CitaciónPhysical Review B 88: 075409 (2013)
ResumenIn this paper we present a paradigmatic tight-binding model for single-layer as well as multilayered semiconducting MoS2 and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can be reproduced in terms of a tight-binding modeling of the single-layer hopping terms by simply adding the proper interlayer hoppings ruled by the chalcogenide atoms. We show that such a tight-binding model makes it possible to understand and control in a natural way the transition between a direct-gap band structure, in single-layer systems, and an indirect gap in multilayer compounds in terms of a momentum/orbital selective interlayer splitting of the relevant valence and conduction bands. The model represents also a suitable playground to investigate in an analytical way strain and finite-size effects. © 2013 American Physical Society.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.88.075409
URIhttp://hdl.handle.net/10261/95667
DOI10.1103/PhysRevB.88.075409
Identificadoresdoi: 10.1103/PhysRevB.88.075409
issn: 1098-0121
e-issn: 1550-235X
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