2017/03/26 by Haidi Wang, Hong Wu, Wang, Haidi +3 · 1 citation
Materials Science · Physics and Astronomy · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1703.08754
13 pages, 11 figures
arxiv created 2017/03/26 · openalex publication_date 2017/03/26 · arxiv updated 2017/03/28 · openalex created_date 2017/04/14 · openalex updated_date 2026/07/28
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.