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Stable structures and electronic properties of perovskite oxide monolayers | | Xiang-Bo Xiao
; Bang-Gui Liu
; | | Date: |
1 Jul 2019 | | 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 with effective carrier
masses 0.1$sim$0.02 $m_0$, where $m_0$ is free electron mass, 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 new series of 2D
monolayer materials, and should be useful in novel electronic devices
considering various emerging phenomena in perovskite oxide heterostructures. | | Source: | arXiv, 1907.0898 | | Services: | Forum | Review | PDF | Favorites | |
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