Effect of water on the effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic–inorganic perovskite: insights from first-principles calculations

Literature Information

Publication Date 2017-05-19
DOI 10.1039/C7CP02659E
Impact Factor 3.676
Authors

Ya-Nan Zhu, Zhi-Feng Xu, Li-Min Liu


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Abstract

Water is 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 a suitably moist environment. In this study, the relationship between the interstitial water molecule and the theoretical maximum efficiency of the perovskite absorber layer is discussed based on density functional theory calculations. Our calculated results show that an interstitial water molecule can enlarge the effective Goldschmidt tolerance factor, which is an empirical structural parameter for the structure of the 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. This can be attributed to the relatively larger effective Goldschmidt tolerance factor of the perovskite structure with an 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 a relatively higher photoelectric conversion efficiency. This study helps us understand the role of the interstitial molecule in the perovskite structure deeply, which is very useful in the design and optimization of the perovskite absorbers for high-efficiency perovskite cells.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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