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arXiv · 1701.05075

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
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Abstract

In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations. Based on first-principles method, the structures, stabilities and fundamental electronic properties of these new two-dimensional phosphorus allotropes are systematically investigated. These two-dimensional phosphorus 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.

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Zhenqing Li, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Cao Tang, Rudolf A. Romer, Jianxin Zhong. 2017-01-19. New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity. https://doi.org/10.1103/physrevapplied.9.044032

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