Electronic Structure of Bulk and Layered Perovskites.

In this talk, we discuss the employment of state-of-the-art electronic structure theory for the materials modelling of novel perovskite and perovskite-like materials in bulk and layers. We first review the current opto-electronic application of Pb-free alternatives, and highlight recent efforts on the front of ‘in silico’ materials design. We discuss the case of halide double perovskites, and explore the link between the type and position of the atomic orbitals in the crystal and their electronic structure. This allows us to propose a classification of the octahedra types based on their electronic structure in existing compounds. Furthermore, we take this approach a step further to analyze different types of perovskite and perovskite-like materials, like the vacancy ordered double perovskites and double salts of Ag and Bi, also known as rudorffites. Finally, we take on the layered derivatives and will discuss insights provided by first-principles calculations to reveal inter-layer interactions in real materials, and establish simplified models to show the charge carrier transport limits one can attain.