The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects

Jian Xu, Aidan Maxwell, Zhaoning Song, Abdulaziz S. R. Bati, Hao Chen, Chongwen Li, So Min Park, Yanfa Yan, Bin Chen () and Edward H. Sargent ()
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Jian Xu: University of Toronto
Aidan Maxwell: University of Toronto
Zhaoning Song: University of Toledo
Abdulaziz S. R. Bati: Northwestern University
Hao Chen: University of Toronto
Chongwen Li: University of Toronto
So Min Park: University of Toronto
Yanfa Yan: University of Toledo
Bin Chen: University of Toronto
Edward H. Sargent: University of Toronto

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Surface defects in semiconducting materials, though they have been widely studied, remain a prominent source of loss in optoelectronic devices; here we sought a new angle of approach, looking into the dynamic roles played by surface defects under atmospheric stressors and their chemical passivants in the lifetime of optoelectronic materials. We find that surface defects possess properties distinct from those of bulk defects. ab initio molecular dynamics simulations reveal a previously overlooked reversible degradation mechanism mediated by hydrogen vacancies. We find that dynamic surface adsorption affinity (DAA) relative to surface treatment ligands is a surrogate for passivation efficacy, a more strongly-correlated feature than is the static binding strength emphasized in prior reports. This guides us to design targeted passivator ligands with high molecular polarity: for example, 4-aminobutylphosphonic acid exhibits strong DAA and provides defect passivation applicable to a range of perovskite compositions, including suppressed hydrogen vacancy formation, enhanced photovoltaic performances and operational stability in perovskite solar cells.

Date: 2024
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DOI: 10.1038/s41467-024-46368-8

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