Engineering Ultrahigh Thermal Conductivity in Buckling Structure by Activating Lone Pair Electrons

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• High thermal conductivity (κ) is essential for nanoelectronic thermal management.
• Two-dimensional (2D) carbon nitride (CN) materials offer potential but face challenges in achieving high κ due to structural and scattering effects.

Purpose of the Study:

• To address the limitations hindering high thermal conductivity in 2D buckled carbon nitride (c-CN).
• To optimize atomic-scale coordination and electronic structure for enhanced heat dissipation in c-CN.

Main Methods:

• Atomic-scale coordination environment optimization.
• Electronic structure regulation of 2D buckled c-CN.
• Calculation of thermal conductivity considering three- and four-phonon scattering.

Main Results:

• The optimized c-CN exhibited an ultrahigh thermal conductivity (κ) of 1359 W/mK (three-phonon scattering).
• Even with four-phonon scattering included, the c-CN retained a high κ of 708 W/mK.
• Demonstrated c-CN as a high-κ material for nanoelectronic applications.

Conclusions:

• Atomic-level design of coordination and electronic structure is key to achieving high κ in 2D materials.
• The developed c-CN material shows significant promise for advanced thermal management in nanoelectronics.