An atomistic model for the charge distribution in layered MoS2

We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS2). This model mimics the charge around each ion as a net Gaussian-spatially distributed charge plus an induced dipole, and is able to predict the distribution of doping charges in layered MoS2 in a self-consistent scheme. The profiles of doping charges in monolayer MoS2 flakes computed by this charge-dipole model are in good agreement with those obtained by density-functional-theory calculations. Using this model, we quantitatively predict the charge enhancement in MoS2 monolayer nanoribbons, with which strong ionic charge-localization effects are shown. Published by AIP Publishing.