Oxygen defects in phosphorene

Abstract

Oxygen, invariably present in a normal working environment, is a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable forms of oxygen are electrically inactive and lead only to minor distortions of the lattice, there are a number of low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a possible mechanism for phosphorene oxidation and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene due to their ability to establish hydrogen bonds.

5 pages, 5 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Fast and broadband photoresponse of few-layer black phosphorus field-effect transistors
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Tunable optical properties of multilayers black phosphorus thin films
• Excitons in anisotropic 2D semiconducting crystals

Cited by in corpus (8)

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• Accessing the transport properties of pristine few-layer black phosphorus by van der Waals passivation in inert atmosphere
• Toward Air-Stable Multilayer Phosphorene Thin-Films and Transistors
• Ab initio study of electron-phonon interaction in phosphorene
• Phosphorene oxides: bandgap engineering of phosphorene by oxidation
• Phosphorene Oxide: Stability and electronic properties of a novel 2D material
• Transport and Optical Properties of Single- and Bilayer Black Phosphorus with Defects
• Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms