Perovskites are promising materials for solar cells due to high intrinsic electron and hole mobilities. A fundamental understanding behind these high mobilities remains unknown and has motivated researchers in various disciplines make strides in this direction. In particular X-ray absorption methods provide very accurate measures of crystal structure and inter-ion distances, however they often need to be assisted by initial models and often complemented by theoretical calculations.
In this project we propose to investigate the structural changes of small clusters upon addition of a charge to simulate a light-induced polaron. This information will be used in conjunction to experimental X-ray absorption data to elucidate the excited state structure of the material. Due to the recent discovery of perovskites, this work is highly novel and is expected to be a benchmark for researchers in the field.