The recent development of perovskite-based solar cells have shown a remarkably fast increase in power conversion efficiency making them a promising low-cost alternative to conventional cells. The most successful class of materials however, the lead-halide perovskites, are held back due to toxicity and stability issues significantly limiting their use. Because of this, the investigation of new, lead-free, light-absorber materials as a replacement is an important step towards improved solar cells. The focus of this licentiate thesis is the study of bismuth-based materials and their photovoltaic properties through electronic structure calculations.
Specifically, the cubic-phase AgBi2I7 under gradual substitution of either bromine or antimony is investigated using density functional theory under periodic boundary conditions.
This enables calculations of the system's energy levels and band structure. Furthermore, the energy variance of the employed model of the system is sampled with respect to its level of ion disorder to obtain a better understanding of the distribution of ions within the crystal. The materials are found to have good optical properties but comparatively low efficiencies. The introduced substitutions allow fine-tuning of the system's band gap and is shown to increase the overall performance of the solar cells. In addition, spin-orbit coupling effects are
demonstrated to be important when treating these bismuth-based systems. The crystal structure is found to have a significant preference for separating its silver ions and cation vacancies.