Thermal conductivity of silicon and carbon hybrid monolayers: A molecular dynamics study

Lin Wang, Huai Sun

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


Thermal conductivities of graphene-like silicon and carbon hybrid nanostructures with silicon atom percentages varying from 0 % (graphene) to 100 % (silicene) are investigated using the reserve non-equilibrium molecular dynamic (RNEMD) method and Tersoff bond order potentials. The thermal conductivity of graphene is dramatically reduced with increasing silicon concentration, and the reduction appears to be related more to the topological structures formed than the amount of doped silicon atoms present. The reduction is collectively contributed to by reduced phonon group velocities (v), phonon free paths (l∞), and the specific heat capacity (c) of the material. For systems with high symmetry, thermal conductivity is mainly influenced by v and c. For systems with low symmetry, thermal conductivity is dominated by l∞; such materials are also more direction-dependent on thermal flux than highly symmetric materials.

Original languageEnglish
Pages (from-to)4811-4818
Number of pages8
JournalJournal of Molecular Modeling
Issue number11
Publication statusPublished - 2012 Nov
Externally publishedYes


  • Graphene
  • Molecular dynamics
  • Phonon
  • Silicon carbon hybrid monolayer
  • Thermal conductivity

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry


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