Graphene-carbon nitride interface-geometry effectson thermal rectification: A molecular dynamicssimulation

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Thermal rectification, the directional control of heat flow, is crucial for advanced thermal management.
• Hybrid materials offer tunable properties for enhanced thermal transport phenomena.

Purpose of the Study:

• To investigate thermal rectification in a hybrid graphene-carbon nitride (G-C3N) system.
• To analyze the impact of temperature differences, interface geometry, and sample size on thermal rectification.
• To calculate Kapitza resistance for a deeper understanding of interface effects.

Main Methods:

• Non-equilibrium molecular dynamics (NEMD) simulations were employed.
• Simulations were conducted under varying positive and negative temperature gradients.
• Interface geometries and sample sizes were systematically varied.

Main Results:

• A sigmoid relationship was observed between thermal rectification and temperature difference (ΔT).
• Significant thermal rectification values, up to 120% at ΔT = 150 K, were achieved.
• Interface geometry significantly influences thermal rectification, with Kapitza resistance playing a key role.

Conclusions:

• The G-C3N hybrid system exhibits promising thermal rectification capabilities.
• Interface engineering presents a viable strategy for optimizing thermal transport in such materials.
• Further research into interface geometries is warranted for maximizing thermal rectification efficiency.