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Graphene, one of the strongest materials ever discovered, triggered theexploration of many 2D materials in the last decade. However, the successfulsynthesis of a stable nanomaterial requires a rudimentary understanding of therelationship between its structure and strength. In the present study, weinvestigate the mechanical properties of 8 different carbon-based 2Dnanomaterials by performing extensive density functional theory calculations.The considered structures were just recently either experimentally synthesizedor theoretically predicted. The corresponding stress-strain curves and elasticmoduli are reported. They can be useful in training force field parameters forlarge scale simulations. A comparative analysis of these results revealed adirect relationship between atomic density per area and elastic modulus.Furthermore, for the networks that have an armchair and a zigzag orientation,we observed that they were more stretchable in the zigzag direction than thearmchair direction. A critical analysis of the angular distributions and radialdistribution functions suggested that it could be due to the higher ability ofthe networks to suppress the elongations of the bonds in the zigzag directionby deforming the bond angles. The structural interpretations provided in thiswork not only improve the general understanding of a 2D material's strength butalso enables us to rationally design them for higher qualities.

A Structural Insight into Mechanical Strength of Graphene-like Carbon and Carbon Nitride Networks