The Role of Donor Species and Heteroatom Electron Delocalization on Additive Interactions with Methylammonium Lead Iodide.

While it has been shown that adsorption induced octahedral tilting can enhance hybridization of antibonding states near the VBM, we did not identify a clear trend of heterocycles causing tilting based on final adsorption geometries. 75 We believe that the stabilization of the Pb 6s – I 5p* antibonding states through hybridization with heteroatom orbitals was responsible for a downshift in the VBM and band gap, in accordance with previous work by Tao and co-workers. 76 We observed that with increasing electronegativity of the heteroatoms, the valence orbital energy of Pb was reduced, which in turn increased the band gap.

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