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Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification

Author

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  • Daniel M. Kroupa

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory
    University of Colorado)

  • Márton Vörös

    (Argonne National Laboratory
    Institute for Molecular Engineering, University of Chicago)

  • Nicholas P. Brawand

    (Institute for Molecular Engineering, University of Chicago)

  • Brett W. McNichols

    (Colorado School of Mines)

  • Elisa M. Miller

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory)

  • Jing Gu

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory)

  • Arthur J. Nozik

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory
    University of Colorado)

  • Alan Sellinger

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory
    Colorado School of Mines)

  • Giulia Galli

    (Argonne National Laboratory
    Institute for Molecular Engineering, University of Chicago)

  • Matthew C. Beard

    (Chemistry & Nanoscience Center, National Renewable Energy Laboratory)

Abstract

Band edge positions of semiconductors determine their functionality in many optoelectronic applications such as photovoltaics, photoelectrochemical cells and light emitting diodes. Here we show that band edge positions of lead sulfide (PbS) colloidal semiconductor nanocrystals, specifically quantum dots (QDs), can be tuned over 2.0 eV through surface chemistry modification. We achieved this remarkable control through the development of simple, robust and scalable solution-phase ligand exchange methods, which completely replace native ligands with functionalized cinnamate ligands, allowing for well-defined, highly tunable chemical systems. By combining experiments and ab initio simulations, we establish clear relationships between QD surface chemistry and the band edge positions of ligand/QD hybrid systems. We find that in addition to ligand dipole, inter-QD ligand shell inter-digitization contributes to the band edge shifts. We expect that our established relationships and principles can help guide future optimization of functional organic/inorganic hybrid nanostructures for diverse optoelectronic applications.

Suggested Citation

  • Daniel M. Kroupa & Márton Vörös & Nicholas P. Brawand & Brett W. McNichols & Elisa M. Miller & Jing Gu & Arthur J. Nozik & Alan Sellinger & Giulia Galli & Matthew C. Beard, 2017. "Tuning colloidal quantum dot band edge positions through solution-phase surface chemistry modification," Nature Communications, Nature, vol. 8(1), pages 1-8, August.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms15257
    DOI: 10.1038/ncomms15257
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    Cited by:

    1. Jiaming Huang & Jiehao Fu & Bo Yuan & Hao Xia & Tianxiang Chen & Yongwen Lang & Heng Liu & Zhiwei Ren & Qiong Liang & Kuan Liu & Zhiqiang Guan & Guangruixing Zou & Hrisheekesh Thachoth Chandran & Tsz , 2024. "19.5% Inverted organic photovoltaic with record long-lifetime via multifunctional interface engineering featuring radical scavenger," Nature Communications, Nature, vol. 15(1), pages 1-14, December.

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