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Molecular passivation is a prominent approach for improving the performance and operation stability of halide perovskite solar cells (HPSCs). Herein, we reveal discernible effects of diammonium molecules with either an aryl or alkyl core onto Methylammonium-free perovskites. Piperazine dihydriodide (PZDI), characterized by an alkyl core-electron cloud-rich-NH terminal, proves effective in mitigating surface and bulk defects and modifying surface chemistry or interfacial energy band, ultimately leading to improved carrier extraction. Benefiting from superior PZDI passivation, the device achieves an impressive efficiency of 23.17% (area ~1 cm2) (low open circuit voltage deficit ~0.327 V) along with superior operational stability. We achieve a certified efficiency of ~21.47% (area ~1.024 cm2) for inverted HPSC. PZDI strengthens adhesion to the perovskite via -NH2I and Mulliken charge distribution. Device analysis corroborates that stronger bonding interaction attenuates the defect densities and suppresses ion migration. This work underscores the crucial role of bifunctional molecules with stronger surface adsorption in defect mitigation, setting the stage for the design of charge-regulated molecular passivation to enhance the performance and stability of HPSC.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Perovskite Solar Cells, MA-free, bifunctional molecule, piperazine, surface passivation, defect, device stability

Date published: 2024-01-29

Publisher: Springer Science and Business Media LLC

Journal:

• Nature Communications (ISSN: 20411723) 882

Funding:

• MEXT | Japan Science and Technology Agency JPMJMI21E6
• MEXT | Japan Science and Technology Agency JPMJMI21E6
• New Energy and Industrial Technology Development Organization JPNP21014

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1038/s41467-024-45228-9

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Updated at: 2024-11-28 16:31:27 +0900

Published on MDR: 2024-11-28 16:31:27 +0900