Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics

Abstract

Semiconducting transition metal dichalcogenides (MX${}_2$) occur in 2H and rhombohedral (3R) polytypes, respectively distinguished by anti-parallel and parallel orientation of consecutive monolayer lattices. In its bulk form, 3R-MX${}_2$ is ferroelectric, hosting an out-of-plane electric polarisation, the direction of which is dictated by stacking. Here, we predict that twin boundaries, separating adjacent polarization domains with reversed built-in electric fields, are able to host two-dimensional electrons and holes with an areal density reaching $\sim 10^{13}{\mathrm{cm}}^{-2}$. Our modelling suggests that n-doped twin boundaries have a more promising binding energy than p-doped ones, whereas hole accumulation is stable at external surfaces of a twinned film. We also propose that assembling pairs of mono-twin films with a `magic' twist angle ${\theta }^{\ast }$ that provides commensurability between the moiré pattern at the interface and the accumulated carrier density, should promote a regime of strongly correlated states of electrons, such as Wigner crystals, and we specify the values of ${\theta }^{\ast }$ for homo- and heterostructures of various TMDs.

12 pages, 8 Figures

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Cited by in corpus (1)

• Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective