Tailoring electronic properties of low-dimensional P-based systems by utilizing phosphorene reactivity

Phosphorene is a direct or close direct band gap semiconductor with the gap energy of about 1.2-2.0 eV, which makes it very attractive for various semiconductor applications. However, owing to its high chemical reactivity, electronic properties of phosphorene change drastically upon interaction with an environment. Motivated by this, we develop the concept for tailoring electronic properties of P-based systems using phosphorene reactivity.[1, 2] Combining screening by first-principles calculations and Born-Oppenheimer molecular dynamics simulations, we fully reconsider phosphorene oxidation and formation of low-dimensional phosphorus oxides (P_xO_y). We show that P-O interaction can result in the formation of highly stable 0d-P_xO_y and 2d-P_xO_y structures. Herein, the formation of amorphous 2d-P_xO_y structures and their unique electronic properties are also studied in detail.[2] Finally, we also show the possibility of using phosphorene reactivity for controlling thickness dependence of electronic properties as well as to design other P-based 2d materials.
References
1. V. V. Kulish, O. I. Malyi, C. Persson and P. Wu, Phys. Chem. Chem. Phys., 2015, 17, 992-1000.
2. O. I. Malyi, K. V. Sopiha, C. Draxl and C. Persson, Nanoscale, 2017, 9, 2428-2435.