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 language | English (US) |
---|---|
Pages (from-to) | 3557-3562 |
Number of pages | 6 |
Journal | Nano Letters |
Volume | 15 |
Issue number | 5 |
DOIs | |
State | Published - May 13 2015 |
Keywords
- Monolayer phosphorene polymorphs
- first-principles calculations
- non-honeycomb structures
- nonvolatile ferroelastic switching
ASJC Scopus subject areas
- Bioengineering
- General Chemistry
- General Materials Science
- Condensed Matter Physics
- Mechanical Engineering