Relative distance from the center of mass – A new structural descriptor linking the structure of organic cations with inorganic framework distortions in layered hybrid halide perovskites

The rational design of layered hybrid lead halide perovskites (LHHPs) for photovoltaics is still difficult due to complex relationships between structural parameters and functional properties. We propose to consider the Relative Distance from the Center of Mass (RDCM) of a void in the inorganic framework to the center of positive charge of the organic cation as a new structural descriptor that makes it possible to clarify the dependence of the geometry of the inorganic framework on the structure of interlayer organic cations, which have a significant effect on the optoelectronic characteristics of LHHPs.