C3N: a Two Dimensional Semiconductor Material with High stiffness,Superior Stability and Bending Poisson's Effect

TL;DR

This study comprehensively analyzes the mechanical and electronic properties of the novel 2D material C3N, revealing its high stability, exceptional stiffness, and unique bending behavior, making it promising for nano-electronic applications.

Contribution

It provides the first detailed first-principles investigation of C3N's mechanical and electronic properties, including stability, stiffness, and bending effects, which were previously unexplored.

Findings

C3N monolayer withstands temperatures up to 2000K.

C3N has a high Young's modulus of 1090 GPa, comparable to graphene.

C3N exhibits a bending Poisson's effect with lateral contraction upon bending.

Abstract

Recently, a new type of two-dimensional layered material, i.e. C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on/off current ratio reaching 5.5E10 (Adv. Mater. 2017, 1605625). Here we have performed a comprehensive first-principles study mechanical and electronic properties of C3N and related derivatives. Ab inito molecular dynamics simulation shows that C3N monolayer can withstand high temperature up to 2000K. Besides high stability, C3N is predicted to be a superior stiff material with high Young's modulus (1090.0 GPa), which is comparable or even higher than that of graphene (1057.7 GPa). By roll-up C3N nanosheet into the corresponding nanotube, an out-of-plane bending deformation is also investigated. The calculation indicates C3N nanosheet possesses a fascinating bending Poisson's effect, namely, bending induced lateral contraction. Further investigation shows that most of the corresponding nanotubes also present high Young's modulus and semiconducting properties. In addition, the electronic properties of few-layer C3N nanosheet is also investigated. It is predicated that C3N monolayer is an indirect semiconductor (1.09 eV) with strongly polar covalent bonds, while the multi-layered C3N possesses metallic properties with AD-stacking. Due to high stability, suitable band gap and superior mechanical strength, the C3N nanosheet will be an ideal candidate in high-strength nano-electronic device applications.