Manara - Qatar Research Repository
2 files

Structural and Optical Properties of Solvated PbI2 in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors

journal contribution
submitted on 2024-05-13, 09:09 and posted on 2024-05-13, 09:11 authored by Eros Radicchi, Ali Kachmar, Edoardo Mosconi, Beatrice Bizzarri, Francesca Nunzi, Filippo De Angelis

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 (GBL) solvent environment, widely employed in the perovskite synthesis. We uncover the extent of GBL coordination to PbI2 investigating its relation to the solvated PbI2 optical properties. The employed approach has been further validated by comparison with the experimental UV–vis absorption spectrum of PbI2 in GBL solvent. A comparison with other solvents, commonly employed in the perovskite synthesis, such as N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) is also reported. The methodology developed in this work can be reasonably extended to the investigation of similar systems.

Other Information

Published in: The Journal of Physical Chemistry Letters
See article on publisher's website:



  • English


American Chemical Society

Publication Year

  • 2020

License statement

This Item is licensed under the Creative Commons Attribution 4.0 International License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU