A new phosphorous allotrope, closed-edged bilayer phosphorene nanoribbon, is proposed via radially deforming armchair phosphorene nanotubes. Using molecular dynamics simulations, the transformation pathway from round PNTs falls into two types of collapsed structures: arc-like and sigmoidal bilayer nanoribbons, dependent on the number of phosphorene unit cells. The fabricated nanoribbions are energetically more stable than their parent nanotubes. It is also found via ab initio calculations that the band structure along tube axis substantially changes with the structural transformation. The direct-to-indirect transition of band gap is highlighted when collapsing into the arc-like nanoribbons but not the sigmoidal ones. Furthermore, the band gaps of these two types of nanoribbons show significant size-dependence of the nanoribbon width, indicative of wider tunability of their electrical properties. © 2018 IOP Publishing Ltd.
Bibliographical noteXC acknowledge the support from the National Natural Science Foundation of China (11172231 and 11372241), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159); XL and HX acknowledge the China Scholarship Council for the financial support. Notes The authors declare no competing financial interests.
- band gap
- closed-edged bilayer nanoribbon
- phosphorene nanotube