Investigating lubrication capacities of novel 2D hexagonal materials by DFT simulations

Abstract

The emergence of novel two-dimensional honeycomb materials offers new possibilities in tribology. In the present work, density functional theory (DFT) simulations are employed to explore the lubrication potential. The friction analysis of homojunction sliding models reveals that germanene (R180 configuration), phosphorene, and arsenene, collectively referred to as GPAene, exhibit low sliding energy barriers in comparison with those of graphene and MoS₂, indicating their potential of serving as lubricants. Under the tensile strain, GPAene homojunctions show highly adjustable friction. In addition, all the heterojunctions composed of GPAene and graphene exhibit extremely low friction. However, in point contact mode, only phosphorene maintains a low friction. The simulation results provide theoretical guidance for experimental exploration and selection of new lubricating materials.