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Nine New Phosphorene Polymorphs with Non-Honeycomb Structures: A Much Extended Family
Abstract
We predict a new class of monolayer phosphorus allotropes, namely, ε-P, ζ-P, η-P, and θ-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 θ-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.
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Metadata
- Authors
- Wu, M., Fu, H., Zhou, L., Yao, K., & Zeng, X. C.
- Venue
- Nano Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-04-08
- Volume
- 15
- Issue
- 5
- Pages
- 3557-3562
- ISSN
- 1530-6984 (ISSN-L)
- 1530-6992
- OpenAlex
- W2331533719
- Cited by
- 319
- References
- 32
- FWCI
- 16.92
- Type
- journal article
- Language
- en
- Open access
- closed
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