Electronic structures and edge effects of Ga2S2 nanoribbons

Abstract

Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons (Ga2S2-ZNRs) are metallic with spin-polarized edge states regardless of the H-passivation,whereas the bare armchair ones (Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs, although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2 nanocluters with stable configurations.

6 pages and 6 figures

References in corpus (6)

• Energy Gaps in Graphene Nanoribbons
• Half-Metallic Graphene Nanoribbons
• Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Energy Gaps and Stark Effect in Boron Nitride Nanoribbons
• Superlattice Structures of Graphene based Nanoribbons

Cited by in corpus (1)

• Thermodynamic Favorability of the 1T Phase over the 1H Phase in Group III Metal Monochalcogenide Zigzag Nanoribbons