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Preventing Superoxide Generation on Molecule-Protected CH3NH3PbI3 Perovskite: A Time-Domain Ab Initio Study
Jinlu He1, Yonghao Zhu1, Weihai Fang1
1College of Chemistry, Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing, 100875, People's Republic of China.
The Journal of Physical Chemistry Letters
|February 8, 2021
Summary
Introducing perylene diimide (PDI) molecules into metal halide perovskites prevents electron transfer to oxygen, enhancing material stability. This strategy improves perovskite solar cell performance by avoiding degradation pathways.
Area of Science:
- Materials Science
- Photovoltaics
- Optoelectronics
Background:
- Metal halide perovskites are promising for solar cells and optoelectronics.
- Electron transfer to oxygen forms superoxide, reducing perovskite stability and charge carrier lifetime.
Purpose of the Study:
- To investigate the effect of perylene diimide (PDI) on the stability of methylammonium lead iodide (CH3NH3PbI3) in the presence of oxygen.
- To explore a strategy for enhancing perovskite stability and charge carrier lifetime.
Main Methods:
- Nonadiabatic (NA) molecule dynamics simulations were employed.
- The interaction between CH3NH3PbI3, oxygen, and PDI molecules was modeled.
Main Results:
- PDI introduction creates a midgap state that rapidly captures photogenerated electrons (approx. 100 ps).
- This rapid electron trapping by PDI occurs before the oxygen-induced trap state.
- The PDI-mediated electron trapping pathway avoids superoxide formation, enhancing perovskite stability.
Conclusions:
- Rational design of electron-accepting molecules like PDI can significantly improve perovskite stability.
- This approach offers a promising route to enhance the performance and longevity of perovskite-based devices.
