Calculated optical absorption of different perovskite phases

Abstract

We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden–Popper and Dion–Jacobson phases) with a bandgap in the visible part of the solar spectrum. The calculations show that for different classes of perovskites the solar light absorption efficiency varies greatly depending not only on bandgap size and character (direct/indirect) but also on the dipole matrix elements. The oxides exhibit generally a fairly weak absorption efficiency due to indirect bandgaps while the most efficient absorbers are found in the classes of oxynitride and organometal halide perovskites with strong direct transitions.