• 文献标题:   The origin of diverse lattice dynamics in the graphene family
  • 文献类型:   Article
  • 作  者:   BHATTACHARYA A, RAGHUVANSI PR, DAS GP
  • 作者关键词:   density functional theory, vibrational dynamics thermal conductivity, graphene, silicene, germanene, stanene
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Indian Inst Technol
  • 被引频次:   0
  • DOI:   10.1088/1361-648X/aad517
  • 出版年:   2018

▎ 摘  要

We employ first principles based density functional theory calculations to explore the lattice dynamics of members of the graphene family. We explore the changes observed in the lattice thermal conductivity via adopting physical models for estimating phonon lifetimes. This allows us to establish a connection between the parameters such as group velocity, Gruneisen parameter, and Debye temperature of the acoustic phonon modes and the lattice thermal conductivity. Our calculations show that the presence of buckling reduces the group velocity and the Debye temperature of the sheets down the group, and hence, reduces their lattice thermal conductivity. however, there is no linear dependence between the buckling height and the observed lowering. An increase in buckling height in sheets with different geometries of the same atomic species, beyond a certain limit, does not lead to change in the group velocity and the Debye temperature of the sheets.