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Water effect on effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic-inorganic perovskite: insight from first-principles calculations

Abstract

Water often believed to be the leading killer of perovskite solar cells efficiency. However, recent experimental results show that perovskite solar cells have higher photoelectric conversion efficiency in suitable moisture environment. In this work, the relationship between the interstitial water molecule and theoretical maximum efficiency of perovskite absorber layer is discussed based on density functional theory calculations. Our calculated results show that interstitial water molecule can enlarge the effective Goldschmidt tolerance factor, which is an empirical structure parameter for the structure of perovskite material. The primitive MAPbI3 structure is not the ideal perovskite structure with the highest photoelectric conversion efficiency. Surprisingly, appropriate interstitial water molecules are beneficial to perovskite absorbers in terms of increasing photoelectric conversion efficiency. It can be attributed to the relatively larger effective Goldschmidt tolerance factor of perovskite structure with interstitial water molecule, which affects the photoelectric conversion efficiency of the perovskite structure. Our calculations indicate that the perovskite absorbers with a H2O:MAPbI3 ratio of 1/4-1/2 have the relatively higher photoelectric conversion efficiency. This work helps us to deeply understand the role of interstitial molecule in the perovskite structure, which is very useful to design and optimize the perovskite absorbers for the high-efficient perovskite cells.

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Publication details

The article was received on 23 Apr 2017, accepted on 19 May 2017 and first published on 19 May 2017


Article type: Paper
DOI: 10.1039/C7CP02659E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Water effect on effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic-inorganic perovskite: insight from first-principles calculations

    Z. Tang, Y. Zhu, Z. xu and L. Liu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02659E

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