Centered honeycomb NiSe2 nanoribbons, structure and electronic properties

Abstract

Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered honeycomb NiSe2 nanoribbons. Depending on the crystallography and atomic composition of the edges, these ribbons can belong to one of six (two) zigzag (armchair) families. In the zigzag families, after edge reconstruction, all the bare ribbons are metallic. The influence of edge hydrogen passivation produces band gaps in two of the six families. For the armchair nanoribbons, the geometrical reconstruction leads to semiconductors with small band gap and the hydrogen passivation of the edges increases the band gap up to ~0.6 eV.

8 pages, 5 figures

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• Two Dimensional Atomic Crystals
• Boron nitride substrates for high-quality graphene electronics
• Energy Band Gap Engineering of Graphene Nanoribbons
• Energy Gaps in Graphene Nanoribbons
• Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
• Enhanced Catalytic Activity in Strained Chemically Exfoliated WS2 Nanosheets for Hydrogen Evolution
• Electroluminescence in Single Layer MoS2
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Charge Transport in Disordered Graphene-Based Low Dimensional Materials
• Structure change, layer sliding, and metallization in high-pressure MoS${}_2$

Cited by in corpus (2)

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