Stacking-dependent electronic structure of ultrathin perovskite bilayers

Abstract

Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moiré patterns through a relative rotation between two layers. Here we begin a theoretical exploration of twistronics beyond the realm of van der Waals materials by developing a first-principles description of the electronic structure and interlayer interactions of ultrathin perovskite bilayers. We construct both an ab initio tight-binding model as well as a minimal 3-band effective model for the valence bands of monolayers and bilayers of oxides derived from the Ruddlesden-Popper phase of perovskites, which is amenable to thin-layer formation. We illustrate the approach with the specific example of Sr${}_2$TiO${}_4$ layers but also provide model parameters for Ca${}_2$TiO${}_4$ and Ba${}_2$TiO${}_4$ .

14 pages, 7 figures, supplementary material

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