Ultra high stiffness and thermal conductivity of graphene like C3N

Abstract

Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C3N. To this aim, we conducted extensive first-principles density functional theory (DFT) calculations as well as molecular dynamics (MD) simulations. DFT results reveal that C3N nanofilms can yield remarkably high elastic modulus of 341 GPa.nm and tensile strength of 35 GPa.nm, very close to those of defect-free graphene. Classical MD simulations performed at a low temperature, predict accurately the elastic modulus of 2D C3N with less than 3% difference with the first-principles estimation. The deformation process of C3N nanosheets was studied both by the DFT and MD simulations. Ab initio molecular dynamics simulations show that single-layer C3N can withstand high temperatures like 4000 K. Notably, the phononic thermal conductivity of free-standing C3N was predicted to be as high as 815 W/mK. Our atomistic modelling results reveal ultra high stiffness and thermal conductivity of C3N nanomembranes and therefore propose them as promising candidates for new application such as the thermal management in nanoelectronics or simultaneously reinforcing the thermal and mechanical properties of polymeric materials.

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Detection of Individual Gas Molecules Absorbed on Graphene
• Length-dependent thermal conductivity in suspended single-layer graphene
• Thermal Conductivity and Phonon Transport in Suspended Few-Layer Hexagonal Boron Nitride
• The electronic thermal conductivity of graphene
• Melting temperature of graphene
• A Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene
• Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study
• Thermal Conductivity and Mechanical Properties of Nitrogenated Holey Graphene
• Amorphized graphene: A stiff material with low thermal conductivity
• Electrical and thermal transport in coplanar polycrystalline graphene-hBN heterostructures
• Effect of thermal annealing on the heat transfer properties of reduced graphite oxide flakes: a nanoscale characterization via scanning thermal microscopy

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• Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties
• Thermal conductivity of graphene polymorphs and compounds: from C3N to graphdiyne lattices
• Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation
• Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne
• Oxygen dissociation on the C3N monolayer: A first-principles study
• Effective low energy Hamiltonians and unconventional Landau level spectrum of monolayer C${}_3$N
• Tuning thermoelectric efficiency of polyaniline sheet by strain engineering
• Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N
• Designing a Concentrated High-Efficiency Thermionic Solar Cell Enabled by Graphene Collector
• Tuning the electronic properties of hydrogen passivated C3N nanoribbons through van der Waals stacking