Geometry, stability and thermal transport of hydrogenated graphene nanoquilts

TL;DR

This study uses molecular dynamics simulations to explore how hydrogenation affects the geometry, stability, and thermal transport of folded graphene nanoquilts, revealing tunable thermal properties suitable for thermal management.

Contribution

It introduces the concept of hydrogenated graphene nanoquilts and demonstrates their enhanced stability and tunable thermal conductivity compared to non-hydrogenated structures.

Findings

Hydrogenation increases thermodynamic stability of nanoquilts.

Thermal conductivity can be tuned from 100% to 15% of pristine graphene.

Thermal properties are sensitive to hydrogen chain configuration.

Abstract

Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport properties than folded graphene structures without hydrogenation. For the two-fold graphene nanoquilt, both geometry and thermal conductivity are very sensitive to the adsorbed hydrogen chains, which is interpreted by the red-shift of PDOS. For the multi-fold nanoquilts, their thermal conductivities can be tuned from 100% to 15% of pristine graphene, by varying the periodic number or length. Our results demonstrated that the hydrogenated graphene nanoquilts are quite suitable to be thermal management devices.