Strain dependence of the heat transport properties of graphene nanoribbons

Abstract

Using a combination of accurate density-functional theory and a nonequilibrium Green’s function method, we calculate the ballistic thermal conductance characteristics of tensile-strained armchair (AGNR) and zigzag (ZGNR) edge graphene nanoribbons, with widths between 3 and 50 Å. The optimized lateral lattice constants for AGNRs of different widths display a three-family behavior when the ribbons are grouped according to N modulo 3, where N represents the number of carbon atoms across the width of the ribbon. Two lowest-frequency out-of-plane acoustic modes play a decisive role in increasing the thermal conductance of AGNR-N at low temperatures. At high temperatures the effect of tensile strain is to reduce the thermal conductance of AGNR-N and ZGNR-N. These results could be explained by the changes in force constants in the in-plane and out-of-plane directions with the application of strain. This fundamental atomistic understanding of the heat transport in graphene nanoribbons paves a way to effect changes in their thermal properties via strain at various temperatures.