In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 26, No. 12 ( 2024), p. 9488-9499
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 (V I ), Pb vacancy (V Pb ), Pb–I antisite (Pb I ), and I–Pb antisite (I Pb ) defects can significantly affect the electronic properties of the surface of formamidinium lead triiodide (FAPbI 3 ); in particular the V Pb , Pb I and I Pb 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 FAPbI 3 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 FAPbI 3 . In particular, the defect states introduced by V Pb 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 FAPbI 3 , as well as the passivation mechanism of organic salts on the surface defects of perovskite.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2024
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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