Electronic, magnetic, optical, and edge-reactivity properties of semiconducting and metallic WS2 nanoribbons

Florentino López-Urías, Ana Laura Elias Arriaga, Nestor Perea Lopez, Humberto R. Gutiérrez, Mauricio Terrones Maldonado, Humberto Terrones

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

First-principles density functional theory calculations are performed in one-dimensional single-layer WS2 nanoribbons with zigzag- and armchair-edges. Magnetic ordering, optical response, and chemical reactivity are investigated. Our results demonstrated thatWS2 zigzag nanoribbons exhibit a ferromagnetic- metallic behavior that is attributed to the edges; the resulting magnetic moments are mainly localized in S andWedge atoms. Furthermore, the magnetic ordering along the edges depends on the zigzag nanoribbon's width. Armchair nanoribbons exhibit semiconducting behavior. Optical response results demonstrated that there exists a strong optical polarization anisotropy enhancing a well defined absorption intensity peak, with polarization along the nanoribbons axis. Regarding chemical reactivity, ribbons are exposed to water (H2O), thiophene (C4H4S), and carbon monoxide (CO) molecules. Results reveal thatH2Ocan be covalently joined to the edges via the W-Atoms in the ribbons with zigzag-edges, whereas in ribbons with armchair edges,H2Ois dissociated inOHand H, and these species are joined toWand S atoms respectively. Results for thiophene on zigzag nanoribbons demonstrated thatC4H4S molecules are absorbed by W-terminated edges, whereas in armchair ribbons, theC4H4S is linked to the edges by binding to the sulfur. Interestingly,COmolecules give rise to half-metallicity and surprising ferromagnetism in zigzag and armchair nanoribbons, respectively. The results discussed here could help to understand the physical and chemical properties of edges in transition metal dichalcogenides materials.

Original languageEnglish (US)
Article numberA6
Journal2D Materials
Volume2
Issue number1
DOIs
StatePublished - Dec 24 2015

Fingerprint

Nanoribbons
Carbon Nanotubes
reactivity
electronics
ribbons
Thiophenes
Chemical reactivity
Thiophene
Atoms
Magnetization
thiophenes
Molecules
Ferromagnetism
Light polarization
Carbon Monoxide
atoms
Magnetic moments
Sulfur
Carbon monoxide
Chemical properties

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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title = "Electronic, magnetic, optical, and edge-reactivity properties of semiconducting and metallic WS2 nanoribbons",
abstract = "First-principles density functional theory calculations are performed in one-dimensional single-layer WS2 nanoribbons with zigzag- and armchair-edges. Magnetic ordering, optical response, and chemical reactivity are investigated. Our results demonstrated thatWS2 zigzag nanoribbons exhibit a ferromagnetic- metallic behavior that is attributed to the edges; the resulting magnetic moments are mainly localized in S andWedge atoms. Furthermore, the magnetic ordering along the edges depends on the zigzag nanoribbon's width. Armchair nanoribbons exhibit semiconducting behavior. Optical response results demonstrated that there exists a strong optical polarization anisotropy enhancing a well defined absorption intensity peak, with polarization along the nanoribbons axis. Regarding chemical reactivity, ribbons are exposed to water (H2O), thiophene (C4H4S), and carbon monoxide (CO) molecules. Results reveal thatH2Ocan be covalently joined to the edges via the W-Atoms in the ribbons with zigzag-edges, whereas in ribbons with armchair edges,H2Ois dissociated inOHand H, and these species are joined toWand S atoms respectively. Results for thiophene on zigzag nanoribbons demonstrated thatC4H4S molecules are absorbed by W-terminated edges, whereas in armchair ribbons, theC4H4S is linked to the edges by binding to the sulfur. Interestingly,COmolecules give rise to half-metallicity and surprising ferromagnetism in zigzag and armchair nanoribbons, respectively. The results discussed here could help to understand the physical and chemical properties of edges in transition metal dichalcogenides materials.",
author = "Florentino L{\'o}pez-Ur{\'i}as and {Elias Arriaga}, {Ana Laura} and {Perea Lopez}, Nestor and Guti{\'e}rrez, {Humberto R.} and {Terrones Maldonado}, Mauricio and Humberto Terrones",
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day = "24",
doi = "10.1088/2053-1583/2/1/015002",
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Electronic, magnetic, optical, and edge-reactivity properties of semiconducting and metallic WS2 nanoribbons. / López-Urías, Florentino; Elias Arriaga, Ana Laura; Perea Lopez, Nestor; Gutiérrez, Humberto R.; Terrones Maldonado, Mauricio; Terrones, Humberto.

In: 2D Materials, Vol. 2, No. 1, A6, 24.12.2015.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Electronic, magnetic, optical, and edge-reactivity properties of semiconducting and metallic WS2 nanoribbons

AU - López-Urías, Florentino

AU - Elias Arriaga, Ana Laura

AU - Perea Lopez, Nestor

AU - Gutiérrez, Humberto R.

AU - Terrones Maldonado, Mauricio

AU - Terrones, Humberto

PY - 2015/12/24

Y1 - 2015/12/24

N2 - First-principles density functional theory calculations are performed in one-dimensional single-layer WS2 nanoribbons with zigzag- and armchair-edges. Magnetic ordering, optical response, and chemical reactivity are investigated. Our results demonstrated thatWS2 zigzag nanoribbons exhibit a ferromagnetic- metallic behavior that is attributed to the edges; the resulting magnetic moments are mainly localized in S andWedge atoms. Furthermore, the magnetic ordering along the edges depends on the zigzag nanoribbon's width. Armchair nanoribbons exhibit semiconducting behavior. Optical response results demonstrated that there exists a strong optical polarization anisotropy enhancing a well defined absorption intensity peak, with polarization along the nanoribbons axis. Regarding chemical reactivity, ribbons are exposed to water (H2O), thiophene (C4H4S), and carbon monoxide (CO) molecules. Results reveal thatH2Ocan be covalently joined to the edges via the W-Atoms in the ribbons with zigzag-edges, whereas in ribbons with armchair edges,H2Ois dissociated inOHand H, and these species are joined toWand S atoms respectively. Results for thiophene on zigzag nanoribbons demonstrated thatC4H4S molecules are absorbed by W-terminated edges, whereas in armchair ribbons, theC4H4S is linked to the edges by binding to the sulfur. Interestingly,COmolecules give rise to half-metallicity and surprising ferromagnetism in zigzag and armchair nanoribbons, respectively. The results discussed here could help to understand the physical and chemical properties of edges in transition metal dichalcogenides materials.

AB - First-principles density functional theory calculations are performed in one-dimensional single-layer WS2 nanoribbons with zigzag- and armchair-edges. Magnetic ordering, optical response, and chemical reactivity are investigated. Our results demonstrated thatWS2 zigzag nanoribbons exhibit a ferromagnetic- metallic behavior that is attributed to the edges; the resulting magnetic moments are mainly localized in S andWedge atoms. Furthermore, the magnetic ordering along the edges depends on the zigzag nanoribbon's width. Armchair nanoribbons exhibit semiconducting behavior. Optical response results demonstrated that there exists a strong optical polarization anisotropy enhancing a well defined absorption intensity peak, with polarization along the nanoribbons axis. Regarding chemical reactivity, ribbons are exposed to water (H2O), thiophene (C4H4S), and carbon monoxide (CO) molecules. Results reveal thatH2Ocan be covalently joined to the edges via the W-Atoms in the ribbons with zigzag-edges, whereas in ribbons with armchair edges,H2Ois dissociated inOHand H, and these species are joined toWand S atoms respectively. Results for thiophene on zigzag nanoribbons demonstrated thatC4H4S molecules are absorbed by W-terminated edges, whereas in armchair ribbons, theC4H4S is linked to the edges by binding to the sulfur. Interestingly,COmolecules give rise to half-metallicity and surprising ferromagnetism in zigzag and armchair nanoribbons, respectively. The results discussed here could help to understand the physical and chemical properties of edges in transition metal dichalcogenides materials.

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