Thesis abstract:

«p»Limiting the impact of climate change will require a rapid increase in the proportion of energy supply that comes from the sun. One of the most promising candidates for achieving this is the emergence of metal halide perovskite solar cells, which can be used to substantially boost the efficiency of existing silicon solar cells. The active layer in these cells is an ionic semiconductor that can be formed into a polycrystalline film via low-energy solution processes. An important step in commercializing high-performance metal halide perovskite solar cells is obtaining better control over the crystal nucleation and growth processes, which in turn requires better understanding of the structure and dynamics of the precursor solution. This work employs computer simulation to investigate the precursor structure dynamics of MAPbI3 in two solvents, namely DMF and ACN. We employ molecular dynamics simulations to analyze the cluster size distribution, diffusion coefficients, and viscosity of MAPbI3 precursors in DMF and ACN. These insights into the structure and dynamics of MAPbI3 precursor solutions allow for more informed control over crystal nucleation and growth process when selecting solvents for optimizing perovskite solar cell fabrication.«/p»