Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 153, Issue -, Pages 64-72Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2018.06.026
Keywords
Heterojunction; Graphene Nano Ribbon; Graphene Nanomesh; GNR Mechanics; Band structure; Midgap States; GNM
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Funding
- U.S. Navy, Office of Naval Research, Advanced Electrical Power Systems Program
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It is well known that introducing periodic holes into graphene can be used to obtain semiconducting graphene nanomeshes (GNM). Using Molecular Dynamics (MD) simulations as well as semi-empirical Extended Mickel (EH) method, the mechanical and electronic properties of GNM heterojunction are studied. In this study the mechanical and electronic properties of graphene nanoribbons with different hole sizes and different hole shapes (circular, square and equilateral triangle) were studied. Midgap states were observed near the Fermi level, which are also affected by the geometries of the holes. Dependence of the properties on the density (rho) was also investigated for each geometry. It has been found that GNM is significantly brittle compared to pristine graphene nanoribbons. It is observed that the relationship between the hole shape and size and the band gap is different for armchair and zigzag chirality.
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