期刊
NANO LETTERS
卷 15, 期 5, 页码 3557-3562出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.5b01041
关键词
Monolayer phosphorene polymorphs; non-honeycomb structures; first-principles calculations; nonvolatile ferroelastic switching
类别
资金
- 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]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据