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Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are a newclass of materials with unique physical properties. However, the carriermobility of most Janus TMDs calculated by deformation potential theory (DPT) isnot reliable due to the unconsidered part of lattice scattering. In this work,we propose a new method of Born effective charge (BEC) to calculate the carriermobility of Janus TMDs by including the important factors that neglected in theDPT. The BEC could be used in the calculation of both pure and defective JanusTMDs by employing density functional perturbation theory. We have figured outthe relationship between the carrier mobility and the value of BEC, which isthe lower the absolute BEC, the higher the electron or hole mobility. Using thenew method, we have calculated the carrier mobility of commonly studied JanusTMDs with and without defect. The method may shed light on the high-throughoutcalculation of selecting high carrier mobility 2D materials.

Carrier mobilities of Janus transition metal dichalcogenides monolayers studied by Born effective charge and first-principles calculation