Issue 12, 2024

Rational control of the typical surface defects of hybrid perovskite using tetrahexylammonium iodide

Abstract

There are numerous defects existing on the surface and grain boundary of perovskite, which adversely affect the performance and stability of perovskite solar cell devices. Systematic first-principles calculations show that the I vacancy (VI), Pb vacancy (VPb), Pb–I antisite (PbI), and I–Pb antisite (IPb) defects can significantly affect the electronic properties of the surface of formamidinium lead triiodide (FAPbI3); in particular the VPb, PbI and IPb surface defects can introduce defect energy levels in the band gap. Tetrahexylammonium iodide (THAI) that is strongly adsorbed on the (1 0 0) surface of FAPbI3 by forming Pb–I coordination bonds and I⋯H hydrogen bonds could eliminate or reduce the defect states near the band edge or in the band gap by transferring electrons between THAI and the surface of FAPbI3. In particular, the defect states introduced by VPb could be completely eliminated after the adsorption of THAI. This study shows an in-depth understanding of the influence of defects on the electronic properties of the surface of FAPbI3, as well as the passivation mechanism of organic salts on the surface defects of perovskite.

Graphical abstract: Rational control of the typical surface defects of hybrid perovskite using tetrahexylammonium iodide

Supplementary files

Article information

Article type
Paper
Submitted
14 Dec 2023
Accepted
20 Feb 2024
First published
23 Feb 2024

Phys. Chem. Chem. Phys., 2024,26, 9488-9499

Rational control of the typical surface defects of hybrid perovskite using tetrahexylammonium iodide

B. Wang, S. Yao, W. Hu, L. Peng, T. Shi, Y. Wang, J. Chen, X. Liu and J. Lin, Phys. Chem. Chem. Phys., 2024, 26, 9488 DOI: 10.1039/D3CP06081K

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