Computational study of the effect of different doping elements on the thermal conduction properties of graphene nanoribbons

JJ Chen, DIAMOND AND RELATED MATERIALS, 129, 109379 (2022).

DOI: 10.1016/j.diamond.2022.109379

The dopant's atoms of various elements can be incorporated into the crystal lattice of graphene for the purpose of modulating its structural, optical and electrical properties. While the dopant's presence negatively affects the thermal conductivity, the exact effect of doping is still poorly understood and the mechanisms involved remain obscure. The effect of different doping elements on the thermal conductivity of graphene ribbons was investigated by performing molecular dynamics simulations to understand how impurities affect the thermal conduction properties of the nanostructured material. Graphene ribbons were doped with silicon, boron, or nitrogen elements to modify their nanostructure and thermal properties. The importance of edge structure was evaluated in comparison with that of doping. The Callaway model and the Einstein's model were used to provide the theoretical upper and lower bounds on the thermal conductivity. The contribution of optical phonons at different temperatures was evaluated in order to further understand the microscopic mechanisms of thermal conduction in the two-dimensional doped crystal. A computational analysis of thermal behavior was carried out in terms of the maximum density of states. The results indicated that a small number of dopant atoms can greatly change the ability to conduct heat. The thermal conductivity of the doped nanomaterial decreases successively in the order of nitrogen, boron, and silicon. Acoustical phonons still dominate the thermal conduction in the doped crystal, but the contribution of optical phonons become larger, especially at higher temperatures. The contribution of phonons in the optical branches increases with the doping concentration and can be as large as 6.0 %. In the presence of doping, the edge structure does not significantly affect the thermal conductivity and the maximum density of states. When graphene is heavily doped, the effect of ribbon length is insignificant while doping becomes dominant. The results have significant implications for the understanding of the relations between doping elements and thermal conduction properties.

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