Investigation of structure and composition of mesoporous perovskites in solar cells from COMSOL simulation perspective

In this thesis, the use of mesoporous perovskites as absorber layers in solar cells is extensively investigated through COMSOL simulations. The main objective of the thesis is to optimize the efficiency of the absorber layer in solar cells, determine the most suitable materials, examine various structure combinations and predict the performance and optical-electrical properties of perovskite solar cells (PSCs). In this context, at the beginning of the study, the focus will be on the synthesis, modification and optimization of hybrid perovskite structures (ABX3) consisting of a mixture of organic and inorganic cations in site A, inorganic cations in site B and halides in site X in order to increase efficiency, ensure stability and reduce lead toxicity. In the thesis, the selection of materials with high performance and stability stands out as one of the most important goals of the study. For this purpose, elements such as the crystal structure of the perovskite film, atomic positions and site occupancy will be analyzed in detail. The study of the relationships between crystal structure properties, morphology and surface properties and the optical and electrical behaviors of these properties is critical to create an optimum perovskite design. A systematic understanding of these relationships will allow the determination of the most ideal materials and structure combinations in the design of PSCs. In addition, the thesis study includes a comprehensive review of cations and halides that can be used as alternatives to environmental problems and especially lead toxicity. The study will evaluate the use of alternative materials that have the potential to maintain or increase device performance while reducing environmental impacts. In particular, the potential of lead-free alternatives to contribute to the development of environmentally friendly solar cells is an important part of this study. The ultimate goal of the study is to obtain the most suitable design for perovskite solar cells by revealing the systematic relationships between these factors. This comprehensive research aims to optimize the performance of PSCs with detailed simulations and analyses, and to contribute to the development of more efficient, stable and environmentally friendly solar cells. In addition, the use of different cations and halides will be comprehensively examined in order to reduce environmental problems and lead toxicity. The potential of these alternative materials to maintain or improve the performance of the device while minimizing its environmental impacts will be evaluated within the scope of the thesis. This study aims to make a significant contribution to the development and dissemination of PSC technology. Thus, it will provide valuable information to further increase the future potential of perovskite solar cells in the search for sustainable energy solutions and fill important gaps in this field.