Effects of strain on defect-graphene superlattices
Defects in graphene provide both a challenge and an opportunity for scientists and engineers. Here, we report first-principles calculations of the mechanical, electronic, and magnetic properties of defect-graphene superlattices involving periodic arrays of vacancy and ring disorder defects. Using the relationship between energy and strain, we quantify the elastic moduli for these defect-graphene superlattices. Compared to pure graphene, the di-vacancy defect superlattice shows the largest change in lattice vectors but only a modest deviation in mechanical properties. Young’s modulus for the Stone–Thrower–Wales defect superlattice is found to be dramatically lower than for pure graphene. Strain has only a modest effect on the electronic structure of the defect-graphene superlattices, except for single vacancies in graphene, which display a strain-induced Jahn–Teller bond reconfiguration resulting in a discontinuous magnetic response. The effects detailed here may be exploited for device applications employing defect-graphene superlattices.
|Work Title||Effects of strain on defect-graphene superlattices|
|License||CC BY 4.0 (Attribution)|
|Publication Date||October 1, 2020|
|Publisher Identifier (DOI)||
|Deposited||February 23, 2022|
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