Phosphorene oxides: bandgap engineering of phosphorene by oxidation

TL;DR

This paper demonstrates that oxidation of phosphorene creates a new family of insulating oxides with tunable bandgaps, enabling potential applications in barrier and protective layers for black phosphorus.

Contribution

It introduces a novel family of phosphorene oxides with controlled bandgap properties through oxidation, expanding the material's potential uses.

Findings

Oxidation produces insulating phosphorene oxides with large bandgaps.

Bandgap varies with oxygen concentration, enabling bandgap engineering.

Oxygen-saturated P₂O₅ forms have a bandgap of about 8.5 eV and are UV transparent.

Abstract

We show that oxidation of phosphorene can lead to the formation of a new family of planar (2D) and tubular (1D) oxides and sub-oxides, most of them insulating. This confers to black phosphorus a native oxide that can be used as barrier material and protective layer. Further, the bandgap of phosphorene oxides depends on the oxygen concentration, suggesting that controlled oxidation can be used as a means to engineer the bandgap. For the oxygen saturated composition, P$_2$O$_5$, both the planar and tubular phases have a large bandgap energy of about 8.5eV, and are transparent in the near UV. These two forms of phosphorene oxides are predicted to have the same formation enthalpy as o$^\prime$-P$_2$O$_5$, the most stable of the previously known forms of phosphorus pentoxide.