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Surface Defect Formation and Passivation in Formamidinium Lead Triiodide (FAPbI3) Perovskite Solar Cell Absorbers
S M Oner1, E Sezen1, M S Yordanli2
1Department of Physics, Marmara University, 34722, Ziverbey, Istanbul, Turkey.
The Journal of Physical Chemistry Letters
|January 3, 2022
Summary
Understanding surface defects in formamidinium lead iodide (FAPbI3) perovskites is key for better solar cells. Benzene additives can passivate harmful defects, improving material stability and performance.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Photovoltaics
Background:
- Formamidinium lead iodide (FAPbI3) hybrid perovskites are promising for solar cells but suffer from surface defect issues.
- Understanding surface termination and defect formation is crucial for enhancing perovskite photovoltaic performance.
Purpose of the Study:
- To characterize surface termination and defect formation in FAPbI3 using first-principles calculations.
- To investigate methods for passivating detrimental surface defects in FAPbI3 perovskites.
Main Methods:
- First-principles calculations were employed to analyze surface termination and defect energetics in FAPbI3.
- The impact of small molecule additives, specifically benzene, on defect passivation was investigated.
Main Results:
- FAI-terminated FAPbI3 surfaces show high stability and defect tolerance.
- PbI2-terminated surfaces can host deep-level charge traps due to FA-interstitial and Pb-interstitial defects.
- Benzene effectively passivates these deep defects via electron donation and charge transfer.
Conclusions:
- Surface termination significantly influences defect formation and stability in FAPbI3 perovskites.
- Small molecule additives like benzene offer a viable strategy for defect passivation, crucial for improving perovskite solar cell efficiency and longevity.
