Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers

KK Gupta and T Mukhopadhyay and A Roy and S Dey, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 50, 44-58 (2020).

DOI: 10.1016/j.jmst.2020.03.004

Doping in pristine 2D materials brings about the advantage of modulating wide range of mechanical properties simultaneously. However, intrinsic defects ( such as Stone-Wales and nanopore) in such hybrid materials are inevitable due to complex manufacturing and synthesis processes. Besides that, defects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties. Whatever the case may be, in order to realistically analyse a doped graphene sheet, it is of utmost importance to investigate the compound effect of doping and defects in such 2D monolayers. Here we present a molecular dynamics based investigation for probing mechanical properties (such as Young's modulus, post-elastic behaviour, failure strength and strain) of doped graphene (C-14 and Si) coupling the effect of inevitable defects. Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances. The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress, failure strain, Young's modulus and constitutive relations beyond the elastic regime. Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation. (C) 2020 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

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