Abstract
A new two-dimensional phosphorus nitride monolayer (P21/c-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, P21/c-PN has an intrinsic direct band gap of 2.77 eV that is very robust against the strains. Strikingly, P21/c-PN shows excellent anisotropic carrier mobility up to 290 829.81 cm2 V–1 s–1 along the a direction, which is about 18 times that in monolayer black phosphorus. This put P21/c-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.
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