DFT Simulations as Valuable Tool to Support NMR Characterization of Halide Perovskites: the Case of Pure and Mixed Halide Perovskites. Issue 5 (9th April 2021)

• Record Type: Journal Article
• Authors: Quarti, Claudio; Furet, Eric; Katan, Claudine
• Is Part Of: Helvetica chimica acta. Volume 104:Issue 5(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-04-09
• Subjects: halide perovskites -- NMR spectroscopy -- periodic DFT calculations -- structure elucidation; Chemistry -- Periodicals; Chemistry, Analytical -- periodicals; Chimie -- Périodiques; 540
• DOI: 10.1002/hlca.202000231
• Languages: English
• ISSNs: 0018-019X

Abstract

Abstract: Solid state NMR spectroscopy is swiftly emerging as useful tool to characterize the structure, composition and dynamic properties of lead halide perovskites. On the other hand, interpretation of solid state NMR signatures is often challenging, because of the potential presence of many overlapping signals in small range of chemical shifts, hence complicating the extraction of detailed structural features. Here, we demonstrate the reliability of periodic Density Functional Theory in providing theoretical support for the NMR characterization of halide perovskite compounds, considering nuclei with spin I =1/2. For light 1 H and 13 C nuclei, we predict NMR chemical shifts in good agreement with experiment, further highlighting the effects of motional narrowing. Accurate prediction of the NMR response of 207 Pb nuclei is comparably more challenging, but we successfully reproduce the downshift in frequency when changing the halide composition from pure iodine to pure bromine. Furthermore, we confirm NMR as ideal tool to study mixed halide perovskite compounds, currently at the limelight for tandem solar cells and color‐tunable light emission. Abstract :