Phonon-Assisted Hopping through Defect States in MoS2: A Multiscale Simulation.

Understanding the carrier transport mechanism in transition metal dichalcogenides (TMDs) is essential for their device application. Experiments demonstrated that at low carrier density and room temperature, the conductivity in TMDs is dominant by activation hopping transport through localized S-vacancy states. In this work, a multiscale model combining ab initio calculation and the Marcus theory is applied to study such transport. We identify phonon-assisted hopping (PAH) as the most possible mechanism for the activation hopping. It is found that the macroscopic conductivity is mainly contributed by a few microscopic percolation paths. Analysis on the hopping distance indicates nearest-neighbor hopping behavior. The dependence of PAH mobility on defect concentration, temperature, and energy mismatch between defect sites is discussed. It is shown that all these factors can strongly affect the mobility. We further proposed that alloying can be an efficient way to tune the mobility due to increased energy mismatch effect.