Investigating the high field transport properties of Janus WSSe and MoSSe by DFT analysis and Monte Carlo simulations

Janus transition metal dichalcogenides with out-of-plane structural asymmetry have attracted increasing attention due to their exceptional potential in electronic and optical applications. In this study, we systematically investigated the electron–phonon interactions and related transport properties in monolayer Janus MoSSe and WSSe using the density-functional formalism. The electron–phonon scattering rates were obtained using Fermi’s golden rule and extended to the extraction of the effective deformation potential constants for further Monte Carlo treatment. From the results of the Monte Carlo analysis, we found that WSSe provides better performance with higher low-field mobility, while MoSSe shows a higher peak velocity at higher fields. In our results, both MoSSe and WSSe seem to be competitive with other previously studied 2D materials. These predictions provide a systematic perspective on the potential of Janus WSSe and MoSSe for electronic applications.