Atomic-level structure of small organic molecules on halide perovskite surfaces
Dominik Kubicki a
a School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK
Invited Speaker Session, Dominik Kubicki, presentation 133
Publication date: 6th February 2024

Small organic molecules,1 sometimes referred to as pseudohalides,2 are an essential component of halide perovskite compositions today that enable passivation of defects and enhance their optoelectronic properties in solar cells and light emitting devices. However, the chemical reactivity of key groups of compounds identified in the literature as promising passivation agents has been largely unexplored. In particular, very little is known experimentally about the atomic-level interactions between small organic molecules and halide perovskite surfaces. I will show how we use solid-state magic angle spinning NMR and first-principles calculations to address these questions, determine binding modes, probe proximities and elucidate the reactivity of small organic molecules with a broad range of functional groups. I will also discuss experimental strategies that enhance the solid-state NMR signal of surfaces in solids, enabling unprecedented, atomic-level insight into their chemistry. The application of some of these techniques, such as Surface Enhanced NMR Spectroscopy (DNP SENS),3,4 or MAS DNP, while mature for other classes of solids, is only now emerging for halide perovskites.5

I acknowledge the ERC-selected project PhotoPeroNMR, funded by the UKRI Horizon Europe guarantee (grant agreement EP/Y01376X/1)

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