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arXiv · 1502.07050

Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\em Ab Initio} Study

Zhen Zhu·Zacharias G. Fthenakis·David Tomanek
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Abstract

We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic structures. We find that infinite monolayers, finite-width nanoribbons and nanotubes formed of 5-8 haeckelite with only 5- and 8-membered rings are generally more conductive than their graphene-based counterparts. Presence of haeckelite defect lines in the perfect graphitic structure, a model of grain boundaries in CVD-grown graphene, increases the electronic conductivity and renders it highly anisotropic.

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Zhen Zhu, Zacharias G. Fthenakis, David Tomanek. 2015-02-25. Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\em Ab Initio} Study. https://arxiv.org/abs/1502.07050

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