The 2D perovskites show superior stability under ambient conditions compared with 3D ones. Unfortunately, the charge transport in the direction parallel or perpendicular to spacer cation is anisotropic, which is harmful to the solar cell performance.

In this project, we will design novel interfaces that facilitate the growth of the 3D/2D perovskites with a preference desired atomistic configurations and desired optoelectronic properties. In particular, we will use DFT calculations to predict the dependence of the final atomic structures on the growth conditions via evaluating the thermodynamics and chemical bonding strength of the organic/inorganic interfaces of the 3D/2D interfaces.