Stable structures and electronic properties of perovskite oxide monolayers

Abstract

It is highly desirable to search for promising two-dimensional (2D) monolayer materials for deep insight of 2D materials and applications. We use first-principles method to investigate tetragonal perovskite oxide monolayers as 2D materials. We find four stable 2D monolayer materials from SrTiO${}_3$, LaAlO${}_3$, KTaO${}_3$, and BaFeO${}_3$, denoting them as STO-ML, LAO-ML, KTO-ML, and BFO-ML. Our further study shows that through overcoming dangling bonds the first three monolayers are 2D wide-gap semiconducotors, and BFO-ML is a 2D isotropic Heisenberg ferromagnetic metal. There is a large electrostatic potential energy difference between the two sides, reflecting a large out-of-plane dipole, in each of the monolayers. These make a series of 2D monolayer materials, and should be useful in novel electronic devices considering emerging phenomena in perovskite oxide heterostructures.

arXiv comment5 pages, 5 figures

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Cited by in corpus (1)

• Highly confined phonon polaritons in monolayers of oxide perovskites