Evaluating thermal properties of popgraphene by molecular dynamics simulation: from nanosheets to multi-walled nanotubes

PF Yuan and ZF Liu, EUROPEAN PHYSICAL JOURNAL PLUS, 140, 1123 (2025).

DOI: 10.1140/epjp/s13360-025-07036-y

This study employs molecular dynamics simulations to systematically evaluate the thermal transport properties of popgraphene nanosheets and nanotubes, focusing on the effects of structural parameters, defects, temperature, strain, and multi-layer configurations. For the planar popgraphene nanosheet, the thermal conductivity is anisotropic, with values of 35.05 W/mK (x-direction) and 17.13 W/mK (y-direction) at ambient conditions. Introducing 3% vacancy defects drastically reduces conductivity by 76-80%, while increasing the temperature from 200 to 1000 K leads to a 68-80% decline due to enhanced phonon-phonon scattering. Strain (1-6%) and additional layers exhibit milder effects, reducing conductivity by 12-17% and marginal amounts, respectively. For nanotubes, the thermal conductivity is highly dependent on chirality, with armchair nanotubes (1.03 W/mK) outperforming zigzag configurations (0.64 W/mK) due to their distinct phonon dispersion. Defects (3% vacancies) suppress conductivity by 78-81%, while temperature elevation (200 K to 1000 K) causes a 71.5-78.5% reduction. Increasing nanotube length or radius enhances conductivity, whereas strain (6%) and multi-walled structures modestly diminish it by 11-17%. Comparative analysis reveals that nanosheets exhibit higher thermal conductivity than nanotubes, attributed to their unrestricted planar phonon propagation. These findings provide critical insights into the thermal management potential of popgraphene nanostructures, emphasizing the tunability of their thermal properties through geometric and environmental modifications.

Return to Publications page