Two-Dimensional PN Monolayer Sheets with Fantastic Structures and Properties

TL;DR

This paper predicts three novel two-dimensional phosphorus nitride monolayer sheets with unique structures, stability, and tunable electronic properties, highlighting their potential for nano-electronic applications.

Contribution

It introduces three new 2D PN monolayer structures with detailed theoretical analysis of their stability, electronic properties, and potential for experimental synthesis.

Findings

High dynamic stability of all three PN monolayers

Band gaps are sensitive to in-plane strain

Zigzag α-PN nanoribbons exhibit size-dependent ferromagnetism

Abstract

Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and $\gamma$-PN are buckled structure, whereas $\beta$-PN shows puckered characteristics. Their unique structures endows these atomic PN sheets with high dynamic stabilities and anisotropic mechanical properties. They are all indirect semiconductors and their band gap sensitively depends on the in-plane strain. Moreover, the nanoribbons patterned from these three PN monolayers demonstrate remarkable quantum size effect. Particularly, the Zigzag $\alpha$-PN nanoribbon shows size-dependent ferromagnetism. Their significant properties show potential in nano-electronics. The synthesis of the three phases of PN monolayer sheets is proposed theoretically, which is deserved to further study in experiments.