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Cuboctahedral stability in Titanium halide perovskites
Project Goals
We investigate on the formability of Ti-based mixed organic-inorganic and all-inorganic perovskite crystals via establishing a library of tolerance (t) and octahedral (μ) stability factors using random sampling of ionic radii. Structural mapping and machine learning analysis are performed.
Interesting Findings
Cuboctahedral B-sites should be occupied by Ti cations to have a stable structural composition. High formation tendencies are estimated for MA Ti-based chloride or bromide perovskites; there is optimality in having a (Ti-Br)-like structure for a balanced cuboctahedral.
Potential Impact
Ti might become a promising metal cation candidate in forming stable and formable perovskites substituting the conventional Pb-based degradable perovskites and to be used in photovoltaic applications.