Publication date: 15th December 2025
Metal halide perovskites are among the most promising materials for next-generation photovoltaic applications. Their remarkable optoelectronic performance is, however, closely linked to the local structural complexity, mixed cation/anion distributions, and the presence of paramagnetic dopants or defects. Solid-state nuclear magnetic resonance (ssNMR) spectroscopy provides an exceptionally sensitive probe of these phenomena, enabling atomic-level insights that are not accessible by diffraction methods.
Here, we present ssNMR studies of copper-based perovskites with mixed halides (Cl/Br) and mixed counterions (Cs/MA). Using 133Cs and 1H MAS NMR in combination with T1-relaxation measurements, we demonstrate how ssNMR distinguishes between diamagnetic and paramagnetic domains, quantifies site-specific environments, and reveals the random incorporation of halide ions. Fast 133Cs relaxation clearly identifies proximity to Cu2+ centers, while long T1 values indicate reduced Cu+-rich diamagnetic phases. Furthermore, 1H MAS NMR provides evidence for ordering and disordering of organic methylammonium cations as a function of halide composition.
These results illustrate the power of ssNMR in disentangling local disorder, defect chemistry, and electronic effects in perovskite materials. The approach is broadly applicable to emerging halide perovskites for solar energy conversion and highlights ssNMR as a crucial tool for guiding the design of stable and efficient photovoltaic devices.
This work was supported by Czech Science Foundation (Grant No. GA 24-10199S)
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