A number of materials are emerging as promising candidates to replace silicon in the next generation of solar cells. They offer the prospect of high efficiency, low cost and flexibility allowing for their incorporation into building materials for example. It is critical to understand the properties of atomic scale defects in these materials (such as vacancies, dislocations and grain boundaries) which can negatively impact both performance and stability.
The project will involve the application of density functional theory (DFT) to investigate the properties of a range of defects in solar absorbers such as CdTe, CH3NH3PbI3 and Cu2ZnSn(S,Se)4 in order to understand how to optimise materials for applications. You will work closely with experimental collaborators to test and verify your predictions.