Prediction of a Two-dimensional Phosphorus Nitride Monolayer

TL;DR

This paper predicts a stable, oxidation-resistant two-dimensional phosphorus nitride monolayer with a tunable band gap, promising for advanced electronic and optoelectronic applications.

Contribution

It introduces a novel 2D phosphorus nitride structure with high stability, oxidation resistance, and a strain-tunable electronic band gap, expanding the family of 2D semiconductors.

Findings

Stable at high temperatures due to high cohesive energy

Exhibits a wide indirect band gap of 2.64 eV

Under tensile strain, transitions from indirect to direct band gap

Abstract

Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new two-dimensional phosphorus nitride (PN) structure that is stable well above the room temperature, due to its extremely high cohesive energy. Unlike phosphorene, PN structure is resistant to high temperature oxidation. The structure is predicted to be a semiconductor with a wide, indirect band gap of 2.64 eV. More interestingly, the phosphorus nitride monolayer experiences an indirect-to-direct band-gap transition at a relatively small tensile strain. Such dramatic transformation in the electronic structure combined with structural stability and oxidation resistance at high temperature could pave the way for exciting innovations in high-speed ultrathin transistors, power electronic modules, ultra-high efficiency LEDs and semiconductor lasers.