Modulating the electronic and optical properties for SrTiO₃/LaAlO₃ bilayers treated as the 2D materials by biaxial strains

The emerging two-dimensional (2D) materials such as graphene have opened the door to industrial applications. Here, we consider the oxide perovskite monolayer of SrTiO₃ (STO), LaAlO₃ (LAO) and their heterostructures as the 2D transitional metal system. Results show that a band-gap transition from indirect to direct occurs when the separated monolayer STO (indirect band gap of 3.210 eV), and LAO (indirect band gap of 4.024 eV), form the heterostructures (direct band gap of 2.976 eV). The obtained bandgap for the stable bilayers may effectively be modulated by biaxial strains from  −12% to 8%. With 12% compressive biaxial strain, the band gap reduces to be 0.23 eV. The optical properties for the stable bilayers are also tuned by the biaxial strain. When the strain increases from compressive strain to tensile strain, the strongest peak of the imaginary part of dielectric function red shifts to lower energy. In comparing with the monolayer STO and LAO, the elastic property enhances obviously for the stable heterostructure, suggesting the heterostructure can be more stable freestanding or may be applied in device fabrications. (paper)