Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors

• DOI: 10.1039/c6dt04796c
• Publication Date: 2017-02-15T07:53:34Z
• Authors: Markus Becker; Thorsten Klüner; Michael Wark
• Keywords: Ionic radius

The development of hybrid organic-inorganic perovskite solar cells is one the most rapidly growing fields in photovoltaic community and on its way to challenge polycrystalline silicon thin film technologies. High power conversion efficiencies can be achieved by simple processing with low cost. However, due limited long-term stability environmental toxicity lead prototypic CH3NH3PbI3, there a need find alternative ABX3 constitutional combinations order promote commercialization. Goldschmidt tolerance factor octahedral were found necessary geometrical concepts evaluate which compounds formed. It was figured out that main lies estimating an effective ionic radius for molecular cation. We calculated factors 486 monoammonium-metal-halide combinations, where steric size cation A-position estimated concerning total charge density. A thorough inquiry about existing mixed perovskites undertaken. Our results are excellent agreement reported indicate potential existence 106 hitherto not discussed literature, giving hints more intense research prospective individual candidates.