Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

Abstract

Combining the screening by first-principles calculations and Born–Oppenheimer molecular dynamics simulations, we fully reconsider phosphorene oxidation and the formation of low-dimensional phosphorus oxides (P_xO_y). It is found that the previously reported 2-dimensional P_xO_y (2d-P_xO_y) structures cannot provide a full understanding of 2d-P_xO_y properties. We show that the P–O interaction can result in highly stable 0d-P_xO_y and 2d-P_xO_y structures with close energetics, but a noticeable difference in band-gap energies. Here, the possibility of the formation of amorphous 2d-P_xO_y structures and their unique electronic properties are also studied in detail.