Defect-Engineered Thermal Transport in Wrinkled Graphene: A Comprehensive Molecular Dynamics Study

Abstract

The out-of-plane morphology of graphene can be easily engineered with topological defects so as to adjust its thermal and mechanical properties. Herein, the heat transport behaviors of graphene with topological defect-induced wrinkles are systematically investigated by using nonequilibrium molecular dynamics simulations. Distinct from pristine graphene, the wrinkled graphene exhibits much lower thermal conductivity. By analyzing the vibrational density of states and atomic heat flux distribution, it is found that the phonon scattering enhancement caused by topological defects is the major mechanism of the thermal conductivity decrease, especially for the wrinkled graphene with a large aspect ratio of wrinkles. Besides, the thermal conductivity of wrinkled graphene is insensitive to sample size due to the extremely low phonon mean free path (MFP) caused by the topological defects. Furthermore, the thermal conductivity of wrinkled graphene is also insensitive to temperature due to the low MFP as well as the large contribution of low-frequency phonons in thermal transport. The present study offers a physical insight into the mechanisms of topological defects on thermal transport of graphene, which may offer topological optimization strategies for engineering the thermal conductivity of graphene with defects.

Tunable thermal properties of the biphenylene and the lateral heterostructure formed with graphene: A molecular dynamics investigation

“…where J is the heat flux and T and S are the temperature and the cross-sectional area of the heat flux, respectively [33]. Importantly, dT/dL is obtained by the fitting of the linear region.…”

Candied Haws-Like Fe–N–C Catalysts with Broadened Carbon Interlayer Spacing for Efficient Zinc–Air Battery

“…Significantly, compared to in-plane FeN 4 , these characteristics are greatly affected by zigzag-type edges, but very slightly by armchair-type edges. In other words, the alterations caused by edge defects in zigzag and armchair are different . However, FeN 4 -zig&arm sites balance the advantages of zigzag-type and armchair-type edges, leading to better activity due to neither strong nor weak effects.…”

“…In other words, the alterations caused by edge defects in zigzag and armchair are different. 59 However, FeN 4 -zig&arm sites balance the advantages of zigzag-type and armchair-type edges, leading to better activity due to neither strong nor weak effects. Therefore, it is the top-notch interfacial FeN 4 -zig&arm that substantially drives the high inherent activity of the CH-FeNC.…”

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

“…Graphene, as a well-known two-dimensional (2D) nanomaterial having excellent physical and chemical properties, has been explored globally in recent years, including optoelectronics, sensing, energy, biomedicine, and other fields. − The discovery of graphene has stimulated the exploration of 2D materials, and many graphene-like structures were found, − such as net-C18, wrinkled graphene, hp-C18, and penta-graphene . In addition, the gapless graphene can become semiconducting upon doping with other atoms to extend the investigations of graphene-like structures. − Due to their atomic sizes close to carbon’s, nitrogen and boron atoms are widely used as dopants to form boron carbon nitrogen (BCN) compounds. , Many BCN materials with unique structures and excellent performance have been developed. − A h-BCN material was synthesized by graphene and h-BN .…”

“…Graphene, as a well-known two-dimensional (2D) nanomaterial having excellent physical and chemical properties, has been explored globally in recent years, including optoelectronics, sensing, energy, biomedicine, and other fields. 1−7 The discovery of graphene has stimulated the exploration of 2D materials, and many graphene-like structures were found, 8−10 such as net-C18, 11 wrinkled graphene, 12 hp-C18, 13 and pentagraphene. 14 In addition, the gapless graphene can become semiconducting upon doping with other atoms to extend the investigations of graphene-like structures.…”