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First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers

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† ‡ †Global Research Center for Environmental and Energy Nanoscience (GREEN) and ‡International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
§ Elements Strategy Initiative for Catalysts & Batteries, Kyoto University, Nishikyo-ku, Kyoto 615-8245, Japan
∥ Photovoltaic Materials Unit, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
⊥ PRESTO and CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 333-0012, Japan
*[email protected]
*[email protected]
Cite this: J. Am. Chem. Soc. 2015, 137, 32, 10048–10051
Publication Date (Web):August 10, 2015
https://doi.org/10.1021/jacs.5b03615
Copyright © 2015 American Chemical Society
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    Abstract

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    Hysteresis in current–voltage curves has been an important issue for conversion efficiency evaluation and development of perovskite solar cells (PSCs). In this study, we explored the ion diffusion effects in tetragonal CH3NH3PbI3 (MAPbI3) and trigonal (NH2)2CHPbI3 (FAPbI3) by first-principles calculations. The calculated activation energies of the anionic and cationic vacancy migrations clearly show that I– anions in both MAPbI3 and FAPbI3 can easily diffuse with low barriers of ca. 0.45 eV, comparable to that observed in ion-conducting materials. More interestingly, typical MA+ cations and larger FA+ cations both have rather low barriers as well, indicating that the cation molecules can migrate in the perovskite sensitizers when a bias voltage is applied. These results can explain the ion displacement scenario recently proposed by experiments. With the dilute diffusion theory, we discuss that smaller vacancy concentrations (higher crystallinity) and replacement of MA+ with larger cation molecules will be essential for suppressing hysteresis as well as preventing aging behavior of PSC photosensitizers.

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    • The DFT calculation detail, the optimized structures of the perfect tetragonal MAPbI3 and trigonal FAPbI3, 2 × 2 × 2 tetragonal cells for NEB calculations, local structures in the presence of iodine vacancy, the energy profiles along the migration paths, and the corresponding structures of MAPbI3 and FAPbI3 (PDF)

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