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Colloidal CdSe nanocrystals are inherently defective

Author

Listed:
  • Tamar Goldzak

    (Massachusetts Institute of Technology
    Columbia University)

  • Alexandra R. McIsaac

    (Massachusetts Institute of Technology)

  • Troy Van Voorhis

    (Massachusetts Institute of Technology)

Abstract

Colloidal CdSe nanocrystals (NCs) have shown promise in applications ranging from LED displays to medical imaging. Their unique photophysics depend sensitively on the presence or absence of surface defects. Using simulations, we show that CdSe NCs are inherently defective; even for stoichiometric NCs with perfect ligand passivation and no vacancies or defects, we still observe that the low energy spectrum is dominated by dark, surface-associated excitations, which are more numerous in larger NCs. Surface structure analysis shows that the majority of these states involve holes that are localized on two-coordinate Se atoms. As chalcogenide atoms are not passivated by any Lewis base ligand, varying the ligand should not dramatically change the number of dark states, which we confirm by simulating three passivation schemes. Our results have significant implications for understanding CdSe NC photophysics, and suggest that photochemistry and short-range photoinduced charge transfer should be much more facile than previously anticipated.

Suggested Citation

  • Tamar Goldzak & Alexandra R. McIsaac & Troy Van Voorhis, 2021. "Colloidal CdSe nanocrystals are inherently defective," Nature Communications, Nature, vol. 12(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-21153-z
    DOI: 10.1038/s41467-021-21153-z
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    Cited by:

    1. Matthias Kick & Ezra Alexander & Anton Beiersdorfer & Troy Voorhis, 2024. "Super-resolution techniques to simulate electronic spectra of large molecular systems," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    2. Xingtong Chen & Xiongfeng Lin & Likuan Zhou & Xiaojuan Sun & Rui Li & Mengyu Chen & Yixing Yang & Wenjun Hou & Longjia Wu & Weiran Cao & Xin Zhang & Xiaolin Yan & Song Chen, 2023. "Blue light-emitting diodes based on colloidal quantum dots with reduced surface-bulk coupling," Nature Communications, Nature, vol. 14(1), pages 1-9, December.

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