Mobility and bulk electron-phonon interaction in two-dimensional materials

We present calculations of the phonon-limited mobility in intrinsic n-type monolayer graphene, silicene and MoS2. The material properties, including the electron-phonon interaction, are calculated from first principles. Unlike graphene, the carriers in silicene show strong interaction with the out-of-plane modes. However, we find that graphene only has a slightly higher mobility compared to silicene. For MoS2 we obtain several orders of magnitude lower mobilities and in agreement with other recent theoretical results. The simulations illustrate the predictive capabilities of the newly implemented Boltzmann Transport Equation (BTE) solver in the Atomistix ToolKit (ATK) simulation tool.