Data for Elucidation of the structural and optical properties of metal cation (Na+, K+, and Bi3+) incorporated Cs2AgInCl6 double perovskite nanocrystals

This is highlighted by the large 133Cs and 39K chemical shift dispersion characterising the MAS NMR data. Density of States (DoS) calculations describing these AIRSS generated structures suggest that increasing ionic character and reduced structural rigidity are strongly correlated with A site substitution of the K+ cation into these cubic and monoclinic phases. The 39K MAS NMR data reveals that the increasing PLQY performance maps directly with the K+ incorporation into the cubic CsKyAg1−yInCl6 phase supporting B site occupancy which is observed to be maximized at a 60 ml% K+ incorporation level.

However, additional evidence indicates that low level K+ substitution primarily targets A site occupancy in a surface passivation role. The improvement to the optical properties induced by K+ and Na+ incorporation is rationalised in terms of increased covalent character and structural rigidity associated with decreased Cs+, Na+ and K+ cation mobility, as evidenced by the large (∼2 orders of magnitude) variation in the 133Cs T1 data across each compositional range.<br><br>Dataset contains XRD Data, TEM Data, UV-Vis absoption Data, Photoluminescence (PL) Data, NMR Data and DFT calculations.

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