†School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China.
‡Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056, United States.
Nano Lett. 2015 May 13;15(5):3557-62. doi: 10.1021/acs.nanolett.5b01041. Epub 2015 Apr 8.
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.
我们预测了一类新的磷单原子层同素异形体，分别为 ε-P、ζ-P、η-P 和 θ-P。与先前预测的具有褶皱蜂窝状晶格的单层 α-P（黑磷）和 β-P（PhysRevLett.112,176802）、γ-P 和 δ-P（PhysRevLett.113,046804）不同，这些新的同素异形体由 P4 正方形或 P5 五边形单元组成，有利于 P 原子的三配位。这四种新的多晶型物，加上另外五种混合多晶型物，极大地丰富了磷烯的结构，其稳定性也通过第一性原理计算得到了证实。特别是，θ-P 与 α-P（黑磷）一样稳定，比所有以前报道的磷烯多晶型物都更稳定。在应变下不同多晶型物之间的非易失铁弹性开关和结构转变的预测指出了通过应变工程实现其潜在应用的可能性。
