Nine new phosphorene polymorphs with non-honeycomb structures: A much extended family

Menghao Wu, Huahua Fu, Ling Zhou, Kailun Yao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

159 Scopus citations

Abstract

We predict a new class of monolayer phosphorus allotropes, namely, ε-P, ζ-P, η-P, and η-P. Distinctly different from the monolayer α-P (black) and previously predicted β-P (Phys. Rev. Lett. 2014, 112, 176802), γ-P, and δ-P (Phys. Rev. Lett. 2014, 113, 046804) with buckled honeycomb lattice, the new allotropes are composed of P4 square or P5 pentagon units that favor tricoordination for P atoms. The new four polymorphs, together with five additional hybrid polymorphs, greatly enrich the phosphorene structures, and their stabilities are confirmed by first-principles calculations. In particular, the η-P is shown to be equally stable as the α-P (black) and more stable than all previously reported phosphorene polymorphs. Prediction of nonvolatile ferroelastic switching and structural transformation among different polymorphs under strains points out their potential applications via strain engineering.

Original languageEnglish (US)
Pages (from-to)3557-3562
Number of pages6
JournalNano Letters
Volume15
Issue number5
DOIs
StatePublished - May 13 2015

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Keywords

  • Monolayer phosphorene polymorphs
  • first-principles calculations
  • non-honeycomb structures
  • nonvolatile ferroelastic switching

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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