• 文献标题:   Comparative study of phonon spectrum and thermal expansion of graphene, silicene, germanene, and blue phosphorene
  • 文献类型:   Article
  • 作  者:   GE XJ, YAO KL, LU JT
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Huazhong Univ Sci Technol
  • 被引频次:   25
  • DOI:   10.1103/PhysRevB.94.165433
  • 出版年:   2016

▎ 摘  要

Based on first-principles calculations using density functional theory, we study the vibrational properties and thermal expansion of monoatomic two-dimensional honeycomb lattices: graphene, silicene, germanene, and blue phosphorene. We focus on the similarities and differences of their properties, and try to understand them from their lattice structures. We illustrate that, from graphene to blue phosphorene, a phonon band gap develops due to large buckling-induced mixing of the in-plane and out-of-plane phonon modes. This mixing also influences their thermal properties. Using quasiharmonic approximation, we find that all of them show negative thermal expansion at room temperature.