Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

Simone Meloni, Thomas Moehl (), Wolfgang Tress, Marius Franckevičius, Michael Saliba, Yong Hui Lee, Peng Gao, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin, Ursula Rothlisberger () and Michael Graetzel
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Simone Meloni: Laboratoire de Chimie et Biochimie Computationnelles, ISIC, FSB-BCH, École Polytechnique Fédérale de Lausanne (EPFL)
Thomas Moehl: Laboratory of Photonics and Interfaces, ISIC, Swiss Federal Institute of Technology (EPFL)
Wolfgang Tress: Laboratory of Photonics and Interfaces, ISIC, Swiss Federal Institute of Technology (EPFL)
Marius Franckevičius: Laboratory of Photonics and Interfaces, ISIC, Swiss Federal Institute of Technology (EPFL)
Michael Saliba: Group for Molecular Engineering of Functional Materials, ISIC-Valais, Swiss Federal Institute of Technology (EPFL)
Yong Hui Lee: Group for Molecular Engineering of Functional Materials, ISIC-Valais, Swiss Federal Institute of Technology (EPFL)
Peng Gao: Group for Molecular Engineering of Functional Materials, ISIC-Valais, Swiss Federal Institute of Technology (EPFL)
Mohammad Khaja Nazeeruddin: Group for Molecular Engineering of Functional Materials, ISIC-Valais, Swiss Federal Institute of Technology (EPFL)
Shaik Mohammed Zakeeruddin: Laboratory of Photonics and Interfaces, ISIC, Swiss Federal Institute of Technology (EPFL)
Ursula Rothlisberger: Laboratoire de Chimie et Biochimie Computationnelles, ISIC, FSB-BCH, École Polytechnique Fédérale de Lausanne (EPFL)
Michael Graetzel: Laboratory of Photonics and Interfaces, ISIC, Swiss Federal Institute of Technology (EPFL)

Nature Communications, 2016, vol. 7, issue 1, 1-9

Abstract: Abstract CH3NH3PbX3 (MAPbX3) perovskites have attracted considerable attention as absorber materials for solar light harvesting, reaching solar to power conversion efficiencies above 20%. In spite of the rapid evolution of the efficiencies, the understanding of basic properties of these semiconductors is still ongoing. One phenomenon with so far unclear origin is the so-called hysteresis in the current–voltage characteristics of these solar cells. Here we investigate the origin of this phenomenon with a combined experimental and computational approach. Experimentally the activation energy for the hysteretic process is determined and compared with the computational results. First-principles simulations show that the timescale for MA+ rotation excludes a MA-related ferroelectric effect as possible origin for the observed hysteresis. On the other hand, the computationally determined activation energies for halide ion (vacancy) migration are in excellent agreement with the experimentally determined values, suggesting that the migration of this species causes the observed hysteretic behaviour of these solar cells.

Date: 2016
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DOI: 10.1038/ncomms10334

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