Using accurate first-principles calculations based on many-body perturbation theory, we predict that two-dimensional MoS2 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 ∼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.

Intrinsic edge excitons in two-dimensional MoS2 / D'Amico, P.; Gibertini, M.; Prezzi, D.; Varsano, D.; Ferretti, A.; Marzari, N.; Molinari, E.. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 101:16(2020), pp. 161410-161415. [10.1103/PhysRevB.101.161410]

Intrinsic edge excitons in two-dimensional MoS2

D'Amico P.
;
Gibertini M.
;
Prezzi D.
;
Molinari E.
2020

Abstract

Using accurate first-principles calculations based on many-body perturbation theory, we predict that two-dimensional MoS2 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 ∼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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Intrinsic edge excitons in two-dimensional MoS2 / D'Amico, P.; Gibertini, M.; Prezzi, D.; Varsano, D.; Ferretti, A.; Marzari, N.; Molinari, E.. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 101:16(2020), pp. 161410-161415. [10.1103/PhysRevB.101.161410]
D'Amico, P.; Gibertini, M.; Prezzi, D.; Varsano, D.; Ferretti, A.; Marzari, N.; Molinari, E.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1209807
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