Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors

Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors

<p dir="ltr">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-bu...

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Bibliographic Details
Main Author: Eros Radicchi (3757978) (author)
Other Authors: Ali Kachmar (1609192) (author), Edoardo Mosconi (1305621) (author), Beatrice Bizzarri (9142295) (author), Francesca Nunzi (1659013) (author), Filippo De Angelis (7246292) (author)
Published: 2020
Subjects:
Chemical sciences
Theoretical and computational chemistry
Engineering
Materials engineering
Lead-halide perovskites
Optoelectronic properties
Solution synthesis
Thin film deposition
Solvent engineering
Power conversion efficiency
Perovskite morphology
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