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

Abstract

We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorous (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the homogeneous nonequilibrium MD (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.

arXiv comment9 pages, 9 figures

References in corpus (15)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Anisotropic in-plane thermal conductivity observed in few-layer black phosphorus
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations
• Efficient molecular dynamics simulations with many-body potentials on graphics processing units
• Strong Thermal Transport Anisotropy and Strain Modulation in Single-Layer Phosphorene
• Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus
• Co-existence of size-dependent and size-independent thermal conductivities in single layer black phosphorus
• Thermal conductivity decomposition in two-dimensional materials: Application to graphene
• Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
• Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations
• Kapitza thermal resistance across individual grain boundaries in graphene
• Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

Cited by in corpus (13)

• Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
• GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
• Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials
• Influence of Boundaries and Thermostatting on Nonequilibrium Molecular Dynamics Simulations of Heat Conduction in Solids
• Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
• Thermal Transport in MoS${}_2$ from Molecular Dynamics using Different Empirical Potentials
• Magic angle in thermal conductivity of twisted bilayer graphene
• Reduced Thermal Conductivity of Supported and Encased Monolayer and Bilayer MoS${}_2$
• Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
• Twist-Dependent Anisotropic Thermal Conductivity in Homogeneous MoS${}_2$ Stacks
• Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study
• Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
• Hydrostatic pressure control of the spin-orbit proximity effect, spin relaxation, and thermoelectricity in a phosphorene-WSe${}_2$ heterostructure