Mechanical and Structural Properties of Graphene-like Carbon Nitride Sheets

TL;DR

This study uses atomistic simulations to compare the mechanical properties of different graphene-like carbon nitride membranes, revealing how their structure influences fracture behavior at various temperatures.

Contribution

It provides new insights into the mechanical behavior of graphene-like carbon nitride structures through detailed atomistic simulations and analysis of fracture patterns.

Findings

g-CN membranes have the lowest fracture strain

Fracture behavior varies with structure and temperature

Differences explained by density, topology, and bonds

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-C3N4 and heptazine-based g-C3N4. 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.