Effect of Edge passivation on the Electronic Properties of Zigzag Phosphorene Nanoribbons (ZPNRs) Antidots

摘要

In this paper, we report the electronic properties of Zigzag Phosphorene Nanoribbons (ZPNRs) when passivated using different atoms. All electronic properties were calculated using the Density Functional Based Tight Binding (DFTB) Method which provide result similar to DFT method but saves computational time. Single layer PNRs structure was optimized and simulated with Hydrogen, Oxygen and without any passivation. The bandstructure, Density of States (DOS) both confirm the superiority of H passivation over others. The same calculation is repeated for the ZPNRs based antidot lattice. We observe that although ZPNRs reduce bandgap in antidot structure irrespective of the passivation, H passivated antidot lattice provide a bandgap in semiconducting range whereas other passivations return metallic behaviour.