Nitrophosphorene: A 2D Semiconductor with Both Large Direct Gap and Superior Mobility

Abstract

A new two-dimensional phosphorus nitride monolayer (<i>P</i>2₁/<i>c</i>-PN) with distinct structural and electronic properties is predicted based on first-principle calculations. Unlike pristine single-atom group V monolayers such as nitrogene, phosphorene, arsenene, and antimonene, <i>P</i>2₁/<i>c</i>-PN has an intrinsic direct band gap of 2.77 eV that is very robust against the strains. Strikingly, <i>P</i>2₁/<i>c</i>-PN shows excellent anisotropic carrier mobility up to 290 829.81 cm² V^–1 s^–1 along the <i>a</i> direction, which is about 18 times that in monolayer black phosphorus. This put <i>P</i>2₁/<i>c</i>-PN way above the general relation that carrier mobility is inversely proportional to bandgap, making it a very unique two-dimensional material for nanoelectronics devices