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Interest in layered two dimensional materials, particularly stackedheterostructures of transition metal dichalcogenides, has led to the need for abetter understanding of the structural and electronic changes induced bystacking. Here, we investigate the effects of idealized heterostructuring, withperiodic commensurate stacking, on the structural, electronic, and vibrationalproperties, when compared to the counterpart bulk transition metaldichalcogenide. We find that in heterostructures with dissimilar chalcogenspecies there is a strong compression of the inter-layer spacing, compared tothe bulk compounds. This compression of the heterostructure is caused by anincrease in the strength of the induced polarization interaction between thelayers, but not a full charge transfer. We argue that this effect is real, notdue to the imposed commensurability, and should be observable inheterostructures combining different chalcogens. Interestingly, we find thatincommensurate stacking of Ti-based dichalcogenides leads to the stabilizationof the charge density wave phonon mode, which is unstable in the 1T phase atlow temperature. Mixed Ti- and Zr-heterostructures are still unstable, but witha charge density wave or a ferroelectric instability.

Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures