We present first-principles calculations of structural, electronic, magnetic, and optical properties of zigzagoriented silicene nanoribbons, which, being endowed with spin-polarized edge states, are promising candidates as building blocks of future spintronic devices. The minimal width for a structurally stable planar structure having zigzag edges corresponds to a 4-chain ribbon, whose ground state presents antiferromagnetically coupled spin-polarized edges, and a lattice parameter along the nanoribbon axis contracted (∼5%) with respect to the bulk value. Starting from the dependence of structural and electronic properties on the ribbon width, we present theoretical predictions for the optical spectra of narrow nanoribbons, in which excitonic effects are relevant due to the confinement in a quasi-one-dimensional structure. Especially for light polarized parallel to the ribbon axis, we find significant differences in the position of optical absorption peaks of ribbons with ferroor antiferromagnetically coupled edges, showing that optical spectra can be used as a fingerprint of the magnetic coupling of electronic edge states.

Ab initio study of the structural, electronic, magnetic, and optical properties of silicene nanoribbons / M. Ferri, G. Fratesi, G. Onida, A. Debernardi. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 99:8(2019 Feb 11), pp. 085414.085414-1-085414.085414-11. [10.1103/PhysRevB.99.085414]

Ab initio study of the structural, electronic, magnetic, and optical properties of silicene nanoribbons

M. Ferri
Primo
;
G. Fratesi
Secondo
;
G. Onida
Penultimo
;
A. Debernardi
Ultimo
2019-02-11

Abstract

We present first-principles calculations of structural, electronic, magnetic, and optical properties of zigzagoriented silicene nanoribbons, which, being endowed with spin-polarized edge states, are promising candidates as building blocks of future spintronic devices. The minimal width for a structurally stable planar structure having zigzag edges corresponds to a 4-chain ribbon, whose ground state presents antiferromagnetically coupled spin-polarized edges, and a lattice parameter along the nanoribbon axis contracted (∼5%) with respect to the bulk value. Starting from the dependence of structural and electronic properties on the ribbon width, we present theoretical predictions for the optical spectra of narrow nanoribbons, in which excitonic effects are relevant due to the confinement in a quasi-one-dimensional structure. Especially for light polarized parallel to the ribbon axis, we find significant differences in the position of optical absorption peaks of ribbons with ferroor antiferromagnetically coupled edges, showing that optical spectra can be used as a fingerprint of the magnetic coupling of electronic edge states.
silicene; nanoribbons; ab-initio; optical properties
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/623485
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