Mechanical and Electrical Monitoring in the Dynamics of Twisted Phosphorene Nanoflakes on 2D Monolayers

Abstract

We investigated the rotational and translational dynamics of hydrogen passivated, black-phosphorene and blue-phosphorene nanoflakes of diverse size and geometry an- chored to graphene, black phosphorene, blue phosphorene, and MoS2 monolayer substrates. The optimized attractive interaction energy between each nanoflake and monolayer substrates are harmonic for small angular displacements leading to low frequency libration frequencies. We showed that the relevant dynamical parameters and resulting libration frequencies, which vary with the size/geometry of nanoflakes, as well as with the type of substrate, can be monitored by charging, external electric field, pressure, and also by a molecule anchored to the flake. The optimized energy profiles and energy barriers thereof have been calculated in translational and in large angle rotational dynamics. Owing to the weak interaction between the flakes and monolayers the energy barriers are particularly small for incommensurate systems and can renders nearly fric...