TY - JOUR
T1 - Structural and Optical Properties of Solvated PbI2in γ-Butyrolactone
T2 - Insight into the Solution Chemistry of Lead Halide Perovskite Precursors
AU - Radicchi, Eros
AU - Kachmar, Ali
AU - Mosconi, Edoardo
AU - Bizzarri, Beatrice
AU - Nunzi, Francesca
AU - De Angelis, Filippo
N1 - Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/8/6
Y1 - 2020/8/6
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.0c01890
DO - 10.1021/acs.jpclett.0c01890
M3 - Article
C2 - 32645264
AN - SCOPUS:85089611742
SN - 1948-7185
VL - 11
SP - 6139
EP - 6145
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 15
ER -