Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS 2
By E. Cappelluti, R. Roldán, J. A. Silva-Guillén, P. Ordejón, Francisco Guinea. 2013
285 citations recorded by the source corpus.
In this paper we present a paradigmatic tight-binding model for single-layer as well as multilayered semiconducting MoS${}_{2}$ 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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/191c707d419255f0cd052ead17514c0ba9906231
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In Materials Chemistry
- Francisco Guinea
- A. Grushin
- E. Malic
- Hector Ochoa
- M. Vozmediano
- R. Roldán
- Fernado de Juan
- Alberto Cortijo
Citations in the corpus
- Novel effects of strains in graphene and other two dimensional materials (2015, background): “ight-binding model that properly accounts for both, d-orbital contribution from the metal as well as p-orbital contribution from the chalcogen, which are relevant for the valence and conduction bands [414,396,415]. Recently it has been demonstrated that an optoelectronic crystal consisting of a supe”
- Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors (2018, background): “Analyzing the orbital character of the electronic states at the relevant high-symmetry points by first-principle calculations, one can show that the observed transition can be understood as a consequence of a momentum/orbital selective interlayer splitting of the main relevant energy levels [50].”