articleJournal of the American Chemical SocietyAug 10, 2015Closed access

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

JHJun HaruyamaKSKeitaro SodeyamaLHLiyuan HanYTYoshitaka Tateyama

Kyoto University · National Institute for Materials Science · +1 more institution

PubMed
Indexed incrossrefpubmed

Abstract

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…

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Topics & keywords

Topics
Keywords
  • Chemistry
  • Vacancy defect
  • Perovskite (structure)
  • Diffusion
  • Ion
  • Crystallinity
  • Hysteresis
  • Tetragonal crystal system
UN Sustainable Development Goals
  • Affordable and clean energy
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