Mechanical and electronic properties of graphene nanomesh heterojunctions

J Zhang and WX Zhang and T Ragab and C Basaran, COMPUTATIONAL MATERIALS SCIENCE, 153, 64-72 (2018).

DOI: 10.1016/j.commatsci.2018.06.026

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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