Sizescale Effects in Bending Flexibility of Phosphorene and its 2D Allotropes

Abstract eng:
α-Phosphorene, a newly discovered two-dimensional (2D) derivative of Black Phosphorus [1], has an inherent band gap with a high current on/off ratio. We study bending flexibility of α-phosphorene and its 2D allotropes by modeling them as large diameter phosphorene nanotubes (PNTs). We use objective boundary conditions (OBC) [2, 3] coupled with a density functional tight binding model (DFTB) that facilitates drastic reductions in the number of atoms in the simulations of PNTs of arbitrary chirality. We further combine the results of our bending strain calculations with an orthotropic thin shell model to develop equivalent continuum structure (ECS) for phosphorene and its allotropes.

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