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Consequences of the Pb–S Bond Formation for Lead Halide Perovskites
Autorzy
Rok wydania
2024
Czasopismo
Numer woluminu
30
Strony
e202402205/1-e202402205/9
DOI
10.1002/chem.202402205
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Lead halide perovskites are structurally not stable due to their ionic bonds. Using sulfur agents in the crystal growth improves the stability and performance of the photovoltaic and light-emitting devices. In this theoretical work, we use a small toy S-radical in place of A cation in the bulk of ead iodide perovskite, and highlight the significance of the Pb-S covalent-double-bond formation for: the charge redistribution on the neighboring bonds that also turn to be covalent, phase transformation to a stable non-perovskite structure, and superior optoelectronic properties. The chemical analysis was performed with the Quantum Theory of Atoms In Molecules (QTAIM) and Non-Covalent Interactions (NCI) index. Excitonic properties were obtained from the solution of ab initio Bethe-Salpeter equation. Presence of the spin-orbit coupling triggers an interplay between the Frenkel and charge-transfer multiexcitons, switching between the photovoltaic and laser applications. Multiexcitons obey the exciton-fission preconditions.
Słowa kluczowe
lead halide perovskites, solar cells, phase transitions, multiexcitons, singlet fission, Bethe-Salpeter equation
Adres publiczny
http://dx.doi.org/10.1002/chem.202402205
Strona internetowa wydawcy
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