Synthesis, Crystal Structure and Properties of a Perovskite-Related Bismuth Phase, (NH4)3Bi2I9

Abstract: Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these perovskite based solar cells, research in the non-lead perovskite structures have been attracting increasing attention. In this study, a layered perovskite-like architecture, (NH4)3Bi2I9, was prepared in solution and the structure was solved by single crystal X-ray diffraction. The results from DFT calculations showed the significant lone pair effect of the bismuth ion and the band gap was measured as around 2.04 eV, which is lower than the band gap of CH3NH3PbBr3. Conductivity measurement was also performed to examine the potential in the applications as an alternative to the lead containing perovskites.