Thermal Conductivity of a Two-Dimensional Diamondene Sheet: A Molecular Study

Diamondene, as a novel two-dimensional layered material, exhibits a high carrier mobility resembling those of diamond thin films and holds great promise in electronic devices, while its thermal properties are yet to be investigated. In this paper, the thermal behaviors of diamondene are investigated using molecular dynamic simulation, and the effects of orientation, temperature, hydrogenation, and defect on the thermal conductivity are considered. At simulated temperatures of 300 K, for diamondene, the thermal conductivities of the armchair direction consist of with that of the zigzag direction. The thermal conductivity of quantum correction is reduced to 89% of the classical MD results. The thermal conductivity is sensitive to strain engineering but almost independent of surface chemical functionalization. Thermal conductivity decreases with defect concentration and then enhances (stable stage at a defect concentration range of 20 and 80%). The phenomena are explained by phonon-density-state and micro-heat-flux scatting. It is attributed to the interplay between two cooperating/competing mechanisms of phonon and the compressive effect of the scatted phonon at different chirality. Our study offers a fundamental understanding of thermal transport in diamondene, which will enrich the studies of 2D materials in the field of thermal transfer.