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New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity

Zhenqing Li, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Cao Tang, Rudolf A. Romer, Jianxin Zhong
(Submitted on 18 Jan 2017
)
Based on first-principles calculations, we have predicted an ultrathin metastable phosphorus nanotube as the smallest phosphorus nanotube and obtained a new class of two-dimensional phosphorus allotropes via assembling the smallest phosphorus nanotubes into planar structures in different stacking orientations. These two-dimensional phosphorene allotropes possess remarkable stabilities due to the strong inter-tube van der Waals interactions, which cause an energy release of about 30-70 meV/atom depending on their stacking manners. Our results show that most of these two-dimensional van der Waals phosphorene allotropes are energetically more favorable than the experimentally viable black alpha-P and blue beta-P. Three of them showing relatively higher probability to be synthesized in future are further confirmed to be dynamically stable semiconductors with strain-tunable band gaps and remarkable piezoelectricity, which may have potential applications in nano-sized sensors, piezotronics, and energy harvesting in portable electronic nano-devices

https://arxiv.org/abs/1701.05075


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