Thermal conductivity of graphene nanoribbons under shear deformation: A molecular dynamics simulation

Abstract

Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications.

Characterization of thermal and mechanical properties of stanene nanoribbons: a molecular dynamics study

“…This trend is in agreement with the study of a stanene sheet by Mojumder et al 38 as well as studies on GNRs. 75,76 For $10 nm  6 nm STNRs, our computed value for the fracture strain along the armchair direction is $16%, whereas along the zigzag direction, it is $20%. The breaking stresses for armchair and zigzag stanene nanoribbons are $0.2 GPa and $0.4 GPa, respectively.…”

Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures

“…Furthermore, Fig. reveals that the R increases rapidly up to area 454 nm 2 , slows down from area 454 nm 2 and then stays almost constant from area 1080 nm 2 . This indicates that the R is strongly size-dependent.…”

“…Out-of-plane thermal resistance was found to expand monotonically with growing system size. The maximum R increases to 70.4% for increase of the system area from 50 to 1420 nm 2 . We found that the increase of the ZA phonon peak with the length caused the monotonic increase of the out-of-plane thermal resistance with system size.…”

“…Such concentrated heat, if not effectively eliminated, could accumulate in thermal hot spots, reduce the overall electronic current density, and lead to significant material failure. Graphene has been suggested as superb material for heat management in nanoelectronic devices because of its exceptional thermal conductivity [1][2][3] as well as exotic electronic 4 and mechanical properties 5 . However, the zero intrinsic bandgap restrains graphene applications to transistor and logic devices.…”

Synthesis and modelling of the mechanical properties of Ag, Au and Cu nanowires

“…Reactions for the synthesis involved the dissolution of the ionic Scheme 1. Synthesis, nanomechanical characterisation and simulation of coinage metal nanowires presented in this review (reprinted with permissions from [34] licensed under a Creative Commons Attribution 4.0 International License, with permission from [35] licensed under a Creative Commons Attribution-Non Commercial-Share Alike 3.0 Unported License, with permission from [36] Copyright (2011) American Chemical Society, with permissions from [37,38] under IOP Publishing [39,40], are licensed under a Creative Commons Attribution 4.0 International License, reproduced from [41] with permission from The Royal Society of Chemistry). [72].…”