Metal halide perovskites exhibit a variety of weird and wonderful macroscopic properties, but it can be challenging to connect them to the underlying microscopic structure. Computer simulations at the atomic scale, based on classical and quantum techniques, have been valuable for making this connection. Beyond computing the optoelectronic properties of known compositions and structures, perovskite modeling has become increasingly predictive in the description of emergent properties at surfaces and interfaces, as well as providing important directions for the exploration of new crystal chemistries in perovskite-inspired materials.
- computational materials science
- materials modeling
- solar cells