A comprehensive investigation of thermal conductivity in of monolayer graphene, helical graphene with different percentages of hydrogen atom: A molecular dynamics approach

Graphene is one of the most important two-dimensional carbon allotropes with a plate structure similar to honeycomb nets. Due to its high thermal conductivity (TC), it is an excellent material for the thermal management of electronic nano-components. Investigating and obtaining thermal attributes of graphene for use and replacement in electronic components to study the cooling of parts is one of the important topics discussed by researchers. This research investigates monolayer graphene (MG) and helical graphene (HG). First, the TC of MG is calculated and compared using the equilibrium method (Green-Kubo) and the non-equilibrium method. The produced graphene sheets are usually not perfect and have various defects affecting graphene’s thermal and mechanical attributes. Then, the impact of nitrogen doping defect on the TC of MG is investigated. In addition, three samples of HG in different dimensions are simulated using the non-equilibrium method. The TC for each of these samples is obtained and compared. Finally, as an innovation of this research, simulated graphene coated with hydrogen atoms and TC are calculated for this model. The results show that nitrogen doping in the graphene structure reduces the amount of TC. The TC of HG depends on the effective length of the structure and the cross-sectional area of the structure. Also, the TC was reduced by hydrogenating the HG structure.