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Author |
Skvortsova, I.; Braeckevelt, T.; De Backer, A.; Schrenker, N.; Pradhan, B.; Hofkens, J.; Van Aert, S.; Van Speybroeck, V.; Bals, S. |
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Title |
Increasing the Phase Stability of CsPbI3Nanocrystals by Zn2+and Cd2+Addition: Synergy of Transmission Electron Microscopy and Molecular Dynamics |
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A1 Journal Article |
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Year  |
2025 |
Publication |
ACS Nano |
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ACS Nano |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Metal halide perovskites (MHPs) are emerging as promising materials for optoelectronic and photovoltaic applications due to their favorable electronic properties, including a tunable bandgap. However, achieving high stability for these materials remains a critical challenge, particularly for CsPbI3, whose photoactive phases spontaneously convert into a nonphotoactive yellow orthorhombic δ-phase under ambient conditions. This transformation results in a significant increase in bandgap and a loss of photoactive functionality. In this study, we investigate the impact of Zn2+ and Cd2+ dopants on the phase stability of CsPbI3 nanocrystals (NCs), emphasizing the formation of Ruddlesden–Popper (RP) planar defects, which are frequently observed during compositional tuning. Using transmission electron microscopy (TEM), we follow the temporal evolution of the phase transformation, where black-phase NCs agglomerate and form elongated microtubes with a yellow-phase crystal structure. Our observations demonstrate that doped samples are significantly more stable, while the dopants are key factors in the formation of the RP-like defects with specific atomic arrangements. Using a combination of quantitative TEM and molecular dynamics (MD) simulations we characterize the structure and composition of as-found RP-like defects and elucidate their role in stabilizing the photoactive phases of CsPbI3 through decreased phase transition kinetics. |
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Publication Date |
2025-04-28 |
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ISSN |
1936-0851 |
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Impact Factor |
17.1 |
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Open Access |
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Notes |
KU Leuven, iBOF-21-085 PERSIST ; Fonds Wetenschappelijk Onderzoek, 12AAO25N 1SHA024N G0A7723N ; Bijzonder Onderzoeksfonds UGent; |
Approved |
Most recent IF: 17.1; 2025 IF: 13.942 |
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Call Number |
EMAT @ emat @ |
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9403 |
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