The fluctuated structural/electronic properties of SrTiO₃ two-dimensional materials caused by surface effects

Perovskite oxide thin films have many astonishing properties, such as multiferroicity, superconductivity, strong correlation, etc, and are closely related to orientations with different symmetry and structural characteristics. Recently, perovskite oxide films with only one unit cell thickness have been synthesized successfully (Ji et al 2019 Nature 570 87-90). Here we investigated the structure and electronic properties of SrTiO3 (STO) two-dimensional (2D) materials with (001), (110), and (111) surfaces. We found that due to surface effects caused atomic distortion fluctuations, the lattice constant and thickness of STO 2D materials with the (110) surface fluctuate sharply with the increase of atomic layers. The band gap of STO 2D materials exhibits oscillation as the number of atomic layers increases, due to the different atomic distortion and surface reconstruction with odd and even atomic layers. The STO 2D materials along (001) surfaces with different atomic layers are always semiconductors. As the atomic layers increasing, the electronic structure of STO 2D materials with (110) or (111) surfaces continuously transitioning between semiconductor and metallic phases, and finally totally become metallic phases, which is closely related to the surface reconstruction effect. The differences between STO 2D materials along the (001) and (110) or (111) surfaces are significant and can be explained by mixed Sr-d, Ti-d, and O-p orbitals. Our studies may provide new insights into the surface effects of perovskite oxide 2D materials.