Abstract
Two-dimensional (2D) perovskite oxides are a new member of the low-dimensional material family, with many potential properties to be explored. By using first-principles calculations, we studied two types of perovskite heterostructures (CdTiO3/PbTiO3 and CdTiO3/SrTiO3) to understand their novel properties and explore ways to expand their functionalities. It was found that these heterostructures can exhibit controllable bandgaps, high carrier mobility and high surface charge concentration, demonstrating good potential for applications in photovoltaic and catalytic fields. Moreover, a spontaneous out-of-plane ionic polarization occurs in CdTiO3/PbTiO3 heterostructure, which makes it possible to couple its properties with external electric field, strain, etc., thus increasing the ways to regulate the system properties. Our findings are beneficial to the development and optimization of advanced 2D materials based on perovskite structures.
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