Mechanical and structural properties of graphene-like carbon nitride sheets

Abstract

Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like carbon nitride membranes through fully atomistic reactive molecular dynamics simulations. We have analyzed three different structures of these CN families, the so-called graphene-based g-CN, triazine-based g-C 3 N 4 and * To whom correspondence should be addressed †1 1 heptazine-based g-C 3 N 4 . The stretching dynamics of these membranes was studied for deformations along their two main axes and at three different temperatures: 10K, 300K and 600K.We show that g − CN membranes have the lowest ultimate fracture strain value, followed by heptazine-based and triazine-based ones, respectively. This behavior can be explained in terms of their differences in terms of density values, topologies and types of chemical bonds. The dependency of the fracture patterns on the stretching directions is also discussed.

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

“…High thermal conductivity is favourable to avoid overheating issues or application in thermal management systems, whereas a low thermal conductivity is desirable to improve figure of merit of thermoelectric materials. We accordingly also calculate the thermal conductivity of single-layer C 12…”

Ultra high stiffness and thermal conductivity of graphene like C3N

“…Graphitic carbon nitride, g-C 3 N 4 , structures have been synthesized for a long-period by polymerization of cyanamide, dicyandiamide or melamine 16 . Graphitic carbon nitride structures have shown great potential applications for energy conversion and storage and environmental applications such as direct methanol fuel cells, catalysis, photocatalysis and CO 2 capture 16,[20][21][22][23][24][25] . Nevertheless, large area and high quality triazine-based covalentlylinked, sp 2 -hybridized carbon and nitrogen atoms, with only few atomic layer thickness and semiconducting electronic properties, have been fabricated recently using an ionothermal, interfacial reaction 17 .…”

Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

“…The estimated PGNT Young's modulus values for the structures considered here were, on average, 800 GPa, which is 36% lower than conventional carbon nanotubes. Figure 04. (a) Stress strain curve for PGNT with chirality zigzag-like (9,0) and armchair-like (9,9). For the PGNT zigzag-like the critical strain is 20.5% and the PGNT armchair-like is 22.6%.…”

“…, where A is the area of PGNTs, N the number of carbon atoms, v the velocity, r are the positions of the carbon atoms and f is the force per atom [9]. The uniaxial stretching dynamics of the PGNTs until we see a structural configuration with permanent deformations.…”