Phosphorene Oxide: Stability and electronic properties of a novel 2D material

Abstract

Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to synthesis of phosphorene. In this letter, we investigate physical and chemical properties of the phosphorene oxide including its formation by the oxygen adsorption on the bare phosphorene. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen absorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of the functionalization of phosphorene; indirect gap is predicted for the non-stoichiometric configurations whereas a direct gap is predicted for the stoichiometric oxide. Application of the mechanical strain and external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current-voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

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Cited by in corpus (22)

• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• Degradation of Phosphorene in Air: Understanding at Atomic Level
• Chemically Tailoring Semiconducting Two-Dimensional Transition Metal Dichalcogenides and Black Phosphorus
• Phosphorene oxides: bandgap engineering of phosphorene by oxidation
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• Blue Phosphorene Oxide: Strain-tunable Quantum Phase Transitions and Novel 2D Emergent Fermions
• Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms
• Electronic Structure and the Properties of Phosphorene Systems
• Ultralow thermal conductivity in two-dimensional MoO${}_3$
• New ground states of fluorinated and oxidized phosphorene: structural and electronic properties
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• Out-of-plane structural flexibility of phosphorene
• Spatial conductivity mapping of unprotected and capped black phosphorus using microwave microscopy
• Optical absorption properties of few-layer phosphorene
• Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study
• Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations
• Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide
• Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems
• The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators
• Symmetry-Protected Degeneracies in the Electronic Band Structure of Oxidized Black Phosphorous
• Energy, phonon, and dynamic stability criteria of 2d materials
• Intrinsic defects, fluctuations of the local shape, and the photo-oxidation of black phosphorus