Exploration of perovskites as next generation solar cells in space and how to increase their structural stability.*

Hybrid organic-inorganic perovskites are one of the most promising solar cell materials for space applications due to their light weight and exceptionally high radiation resistance. Yet, perovskite based solar cells have a relevant instrinsic instability related to the often occurring migration of the halides. Here we present a virtual screening study searching for perovskite structures that show strong halide bonding to prevent their migration. The non-covalent bond strength, being mainly hydrogen bonds between the organic cations and the halides, is assessed via a QT-AIM[1] approach which provides a connection between the topology of the electron density and the non-covalent bond strengths.
Finally, using a compressed sensing technique (SISSO)[2] we present new topological descriptors that predict the structural stability, providing new directions towards the design of perovskite solar cells with a long lifetime.

[1] P. Kumar, Shyam Vinod, V. Raghavendra and V. Subramanian, J. of Chem. Sciences, 128 (10), 1527 (2016).
[2] R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler and L. M. Ghiringhelli, Phys. Rev. Mater. 2, 083802 (2018).