Structural and Optical Properties of Solvated PbI(2) in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors

[Image: see text] We employ a fine-tuned theoretical framework, combining ab initio molecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the low coordinative γ-butyrolactone...

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Julkaisussa:J Phys Chem Lett
Päätekijät: Radicchi, Eros, Kachmar, Ali, Mosconi, Edoardo, Bizzarri, Beatrice, Nunzi, Francesca, De Angelis, Filippo
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2020
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC8009512/
https://ncbi.nlm.nih.gov/pubmed/32645264
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c01890
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