The role of sodium in stabilizing tin-lead (Sn-Pb) alloyed perovskite quantum dots.

Journal of Materials Chemistry. A, Materials for Energy and Sustainability
Junke JiangShuxia Tao

Abstract

Narrow-bandgap CsSn x Pb1-x I3 perovskite quantum dots (QDs) show great promise for optoelectronic applications owing to their reduced use of toxic Pb, improved phase stability, and tunable band gaps in the visible and near-infrared range. The use of small ions has been proven beneficial in enhancing the stability and photoluminescence quantum yield (PLQY) of perovskite QDs. The introduction of sodium (Na) has succeeded in boosting the PLQY of CsSn0.6Pb0.4I3 QDs. Unfortunately, the initial PLQY of the Na-doped QDs undergoes a fast degradation after one-day storage in solution, hindering their practical applications. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations, we study the effect of Na ions on the strength of surface bonds, defect formation energies, and the interactions between surface ligands and perovskite QDs. Our results suggest that Na ions enhance the covalent bonding of surface tin-iodine bonds and form strong ionic bonding with the neighboring iodine anions, thus suppressing the formation of I and Sn vacancies. Furthermore, Na ions also enhance the binding strength of the surface ligands with the perovskite QD surfa...Continue Reading

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Software Mentioned

Vienna ab initio simulation package ( VASP )
Chargemol
VASP

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