Interlayer thermal conductance within a phosphorene and graphene bilayer

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Monolayer graphene exhibits unique thermal properties, making it a model for low-dimensional thermal studies.
• Phosphorene, a 2D semiconductor, has gained interest for its electronic properties.
• Hybrid van der Waals (vdW) bilayers of graphene and phosphorene offer potential for advanced thermal/electronic applications.

Purpose of the Study:

• To systematically investigate the interlayer thermal conductance at the phosphorene/graphene interface.
• To quantify the interfacial thermal resistance (R) of the graphene/phosphorene vdW bilayer.
• To explore methods for reducing interfacial thermal resistance.

Main Methods:

• Classical molecular dynamics (MD) simulations were employed.
• The transient pump-probe heating method was used to calculate interfacial thermal resistance.
• Systematic variations in temperature, contact pressure, defects, and chemical functionalization were analyzed.

Main Results:

• The interfacial thermal resistance (R) at the phosphorene/graphene interface was predicted to be 8.41 × 10⁻⁸ K m² W⁻¹ at room temperature.
• External and internal conditions, including temperature, pressure, vacancy defects, and chemical functionalization, were found to effectively reduce R.
• Significant R reductions were observed: up to 56.5% with temperature changes, 70.4% with interfacial coupling, 34.8% with defects, and 84.5% with hydrogen functionalization.

Conclusions:

• The phosphorene/graphene vdW bilayer is a promising material for thermal and electronic applications.
• Interfacial thermal resistance can be effectively tuned through various external and internal parameters.
• Understanding and controlling interfacial thermal transport is crucial for optimizing device performance.