Proceedings of Online nanoGe Fall Meeting 20 (OnlineNFM20)
Publication date: 4th October 2020
Heavy water or deuterium oxide (D2O) comprises of deuterium, a hydrogen isotope twice the mass of hydrogen. In contrast to the report of shorter charge carrier lifetimes and lower/invariant efficiencies on deuteration of perovskite, we herein uncover the unexpected effect of D2O as solvent additive to enhance the power conversion efficiency and stability in solar cell devices. Here, we demonstrate the PCE increment of triple-A cation (cesium (Cs)/methylammonium (MA)/formaminidium (FA)) perovskite solar cells from approximately 19.2% (reference) to ~21 % (using 1 vol% D2O) with higher stability in comparison with 1% H2O (by vol) additive. The in-depth investigation using ultrafast optical spectroscopy divulge the suppression of trap states from 2.5 x 1017 cm-3 to 0.7 x 1017 cm-3 and increase of PL lifetime from 35 nm to 70 nm. Fourier transform infrared spectroscopy and solid-state nuclear magnetic resonance (NMR) spectroscopy validates N-H2 group as the preferential isotope exchange site and induced alteration of the FA to MA ratio as a result of perovskite deuteration. Theoretical simulations using first-principles density functional shows a decrease in PbI6 phonon frequencies in the deuterated perovskite lattice which stabilizes the PbI6 structures and weakens the electron-LO phonon (Fröhlich) coupling. Herein, our findings of selective isotope exchange in perovskite opens the opportunities for tuning perovskite optoelectronic properties.
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