The role of sodium in stabilizing tin–lead (Sn–Pb) alloyed perovskite quantum dots
TLDR
The results suggest that engineering the surface termination of the QDs could be the next step in maintaining the favorable effect of Na doping for a high and stable PLQY of Sn–Pb QDs.Abstract:
Narrow-bandgap CsSnxPb1−xI3 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 surface. However, according to our AIMD simulations, the enhanced surface ligand binding is only effective on a selected surface configuration. While the position of Na ions remains intact on a CsI-terminated surface, they diffuse vigorously on an MI2-terminated surface. As a result, the positive effect of Na vanishes with time, explaining the relatively short lifetime of the experimentally obtained high PLQYs. Our results indicate that engineering the surface termination of the QDs could be the next step in maintaining the favorable effect of Na doping for a high and stable PLQY of Sn–Pb QDs.read more
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References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Koichi Momma,Fujio Izumi +1 more
TL;DR: VESTA has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external morphology of crystals, and an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures.