Journal
NANO LETTERS
Volume 15, Issue 5, Pages 3557-3562Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.5b01041
Keywords
Monolayer phosphorene polymorphs; non-honeycomb structures; first-principles calculations; nonvolatile ferroelastic switching
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Funding
- Huazhong University of Science and Technology
- National Natural Science Foundation of China [11274128]
- US National Science Foundation (NSF) through Nebraska Materials Research Science and Engineering Center (MRSEC) [DMR-1420645]
- Extreme Science and Engineering Discovery Environment (XSEDE) [TG-PHY140014]
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We predict a new class of monolayer phosphorus allotropes, namely, epsilon-P, zeta-P, eta-P, and theta-P. Distinctly different from the monolayer alpha-P (black) and previously predicted beta-P (Phys. Rev. Lett. 2014, 112, 176802), gamma-P, and delta-P (Phys. Rev. Lett. 2014, 113, 046804) with buckled honeycomb lattice, the new allotropes are composed of P-4 square or P-5 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 theta-P is shown to be equally stable as the alpha-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.
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