title: Interlayer thermal conductance within a phosphorene and graphene bilayer.
abstract: Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10-8K m2W-1at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5%, 70.4%, 34.8% and 84.5%, respectively.
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA. xzeng1@unl.edu.
authors.forename: Yang
authors.identifier: http://orcid.org/0000-0001-6910-9598
authors.initials: Y
authors.lastname: Hong
authors.affiliation: Holland Computing Center, University of Nebraska-Lincoln, Lincoln, NE 68588, USA. zhang@unl.edu.
authors.forename: Jingchao
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA. xzeng1@unl.edu.
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng