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Janus materials have attracted much interest due to their intrinsic electricdipole moment which, among other consequences, triggers Rashba band splitting.We show that, by building bilayers of MoSeTe and WSeTe with different chalcogenatom sequences and different stacking patterns, one can modulate the net dipolemoment strength and thus the Rashba effect, as well as the band alignment ofthe MoSeTe/WSeTe bilayer. Type-II band alignment is found which can beexploited to create long-lived interlayer excitons. Moreover, it is shown thatthe atomic sequence and stacking play pivotal roles in the interlayer distanceof MoSeTe/WSeTe and thus its electronic structure and vibrational, especiallylow-frequency, characteristics. The long-range dispersion forces between atomsare treated with a conventional additive pairwise, as well as amany-body-dispersion method. It is shown that under the many-body dispersionmethod, more clear and rational thermodynamic trends of bilayer stacking arerealized and interface distances are estimated more accurately. Vibrationalspectra of the bilayers are calculated using first-principles phononcalculations and the fingerprints of monolayer attraction and repulsion areidentified. An anti-correlation between distance and the shearing modefrequency of the rigid monolayers is demonstrated which agrees well withexperimental findings. The results suggest that the judicious selection of theatomic sequence and stacking helps to widen the scope of the low-dimensionalmaterials by adding or enhancing properties for specific applications, e.g. forspintronics or valleytronics devices.

First-principles Calculations of MoSeTe/WSeTe Bilayers: Stability, Phonons, Electronic Band Offsets, and Rashba Splitting