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arXiv · 1909.01613

Intrinsic edge excitons in two-dimensional MoS$_2$

Pino D'Amico·Marco Gibertini·Deborah Prezzi·Daniele Varsano·Andrea Ferretti·Nicola Marzari·Elisa Molinari
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Abstract

Using accurate first-principles calculations based on many-body perturbation theory we predict that two-dimensional MoS$_2$ hosts edge excitons with universal character, intrinsic to the existence of edges and lying well below the onset of bulk features. These excitons are largely insensitive to edge terminations or orientation, persisting even in the presence of metallic screening at zigzag edges, with large binding energies of $\sim$0.4 eV. Additional excitons can also emerge in ultranarrow ribbons, or as a function of the chemical nature of the termination. The chemical, structural, and electronic similarities with Se- or W-based transition-metal dichalcogenides suggest that these optical features could be common in this class of materials.

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Pino D'Amico, Marco Gibertini, Deborah Prezzi, Daniele Varsano, Andrea Ferretti, Nicola Marzari, Elisa Molinari. 2019-09-04. Intrinsic edge excitons in two-dimensional MoS$_2$. https://doi.org/10.1103/physrevb.101.161410

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