Defect Engineering and Photophysical Properties of Metal Halide Perovskite Nanocrystals
Qing Shen a
a The University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Tokyo, Japan
Proceedings of MATSUS Spring 2026 Conference (MATSUSSpring26)
C2 Advances in low-dimensional Nanocrystals: Fundamental approaches and technological perspectives
Barcelona, Spain, 2026 March 23rd - 27th
Organizers: Zhuoying Chen, Fabian Paulus, Carmelita Rodà and Matteo Zaffalon
Invited Speaker, Qing Shen, presentation 739
Publication date: 15th December 2025

Metal halide perovskite nanocrystals (PNCs) have emerged as a versatile class of materials owing to their outstanding optoelectronic properties and facile solution processability. Achieving high crystallinity and long-term stability is essential for advancing their integration into high-performance optoelectronic devices. In our recent work, we have established a series of synthesis strategies to obtain phase-stable, low-defect PNCs across diverse compositions, including Pb-based, Sn–Pb alloyed, Sn-based, and lead-free double perovskite systems[1-12]. Comprehensive photophysical investigations—spanning steady-state and ultrafast spectroscopies—have enabled us to elucidate photoexcited carrier dynamics such as hot-carrier relaxation, carrier extraction, and recombination pathways, thereby clarifying the structure–property–device relationships in these materials[5,7,11].

A major focus has been the identification and engineering of defects that critically limit the performance of Sn–Pb alloyed and Sn-based PNCs[8-10]. Temperature-dependent static and transient absorption spectroscopy allows us to disentangle static disorder (defects and impurities) from dynamic disorder arising from carrier–phonon coupling. We find that static disorder primarily introduces band-tail defect states, whereas dynamic disorder governs bandgap renormalization; together, they dictate fast carrier trapping and slower band-to-band recombination dynamics. Atomic-resolution STEM imaging and first-principles calculations further reveal that antisite defects generate deep-level trap states, serving as dominant nonradiative pathways. In parallel, we elucidated oxygen-driven and solvent-driven oxidation mechanisms of Sn, which severely impede the development of Sn–Pb and Sn-based PNCs.

To overcome these limitations, we devised a synergistic antioxidation strategy combining tri-n-octylphosphine (TOP) with micron-sized Sn powder. This approach effectively suppresses Sn(IV) formation, reduces defect trapping, and alleviates lattice distortion, enabling high-symmetry α-phase CsSnI₃ nanocrystals with ultralong carrier lifetimes (>200 ns). When applied to Sn–Pb alloyed PNCs, this strategy increased the photoluminescence quantum yield to 35% and extended carrier lifetimes by nearly two orders of magnitude[8].

These insights provide critical design principles for developing highly luminescent, low-toxicity Sn-based perovskite nanocrystals, and they open promising pathways toward their practical implementation in LEDs, solar cells, and other next-generation optoelectronic technologies.

References

1.    F. Liu, Q. Shen et al., ACS Nano 11 (2017) 10373.

2.    F. Liu, Q. Shen et al., J. Am. Chem. Soc. 139 (2017) 16708.

3.    F. Liu, Q. Shen et al., Chem. Mater. 32 (2020) 1089.

4.    F. Liu, Q. Shen et al., Angew. Chem. Int. Ed. 59 (2020) 8421.

5.     C. Ding and Q. Shen et al., Nano Energy 67 (2020) 104267.

6.    F. Liu, Q. Shen et al., ACS Appl. Nano Mater. 4 (2021) 3958.

7.    H. Li and Q, Shen et al., Adv. Mater. 35 (2023) 2301834.

8.    Y.S. Li, Q. Shen et al., J. Am. Chem. Soc. 139 (2024) 16708.

9.     D.D. Wang and Q. Shen et al., eScience (2024) 100279.

10.  D.D. Wang and Q. Shen et al., ACS nano 18 (2024) 19528.

11. Y.S. Li, Q. Shen et al., Adv. Funct. Mater. 35 (2025) 2415735.

12. S.K. Chen, Q. Shen et al., Adv. Mater. (2025) e10643. https://doi.org/10.1002/adma.202510643.

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