Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations

Research output: Contribution to journalArticleScientificpeer-review


Research units

  • Northwest A&F University
  • Bohai University
  • Loughborough University


We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorus (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the homogeneous NEMD (HNEMD) method. Two existing parameterizations of the Stillinger-Weber (SW) potential for SLBP are used. Consistent results are obtained for all the three methods and conflicting results from previous MD simulations are critically assessed. Among the three methods, the HNEMD method is the most and the NEMD method the least efficient. The thermal conductivity values from our MD simulations are about an order of magnitude larger than the most recent predictions obtained using the Boltzmann transport equation approach considering long-range interactions in density functional theory calculations, suggesting that the short-range SW potential might be inadequate for describing the phonon anharmonicity in SLBP.


Original languageEnglish
Article number085001
JournalModelling and Simulation in Materials Science and Engineering
Issue number8
Publication statusPublished - 15 Oct 2018
MoE publication typeA1 Journal article-refereed

    Research areas

  • black phosphorus, molecular dynamics, thermal conductivity

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