First-principles calculations on formation and electronic properties of edge-functionalized arsenene nanoribbons

Abstract

Based on first-principles calculations, we present a systematical study on formation and electronic properties of arsenene nanoribbons with hydrogen, oxygen, and hydroxyl functionalized edges. The results show that various kinds of edge-passivation strongly affect the structures of the nanoribbons. The calculations of formation energies demonstrate that most of the edge-passivated arsenene nanoribbons are stable. In comparison with hydrogen and oxygen cases, edge passivation by hydroxyl groups is energetically most favorable. The electronic properties are sensitive to edge passivation due to the lone-pair electrons of As atoms, exhibiting the metallic edge states and semiconducting gap states. Furthermore, since there are the quasi one-dimensional conduction electrons localized at two edges of nanoribbons, we also investigate magnetic properties of edge states. The weak coupling properties of edge electrons behaves promising ferromagnetic and anti-ferromagnetic features. Our research can potentially provide theoretical basis on the electronic structures of arsenene nanoribbons in design of nanoelectronic devices.