Theoretical Understanding of Perovskite Solar Cell Materials with use of Density Functional Theory

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This project involves the use of Density Functional Theory and surrounding techniques to describe the structural and electronic properties of various Perovskite solar absorber materials. These materials are well understood experimentally but there are still gaps in the theoretical understanding of the more complicated triple cation systems. These systems are necessary to improve stability while maintaining excellent power conversion efficiencies as well as the removal of the prescence of toxic lead from these systems. This study begins with the categorisation of the widespread benchmark material MAPbI3. It then moves onto the modelling of lead free inorganic and inorganic-organic hybrid Perovskite material systems. This process begins with structural characterisation and moves onto bandstructure based electronic structure calculations to reveal the absorber properties of these materials to aid with experimental fabrication of cheap and high stability high efficiency solar cells. This project will inform a large group of experimentalists in the optimum design considerations of future Perovskite solar cells.