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

Daniel M. Kroupa, Márton Vörös, Nicholas P. Brawand, Brett W. McNichols, Elisa M. Miller, Jing Gu, Arthur J. Nozik, Alan Sellinger (), Giulia Galli () and Matthew C. Beard ()
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Daniel M. Kroupa: Chemistry & Nanoscience Center, National Renewable Energy Laboratory
Márton Vörös: Argonne National Laboratory
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
Alan Sellinger: Chemistry & Nanoscience Center, National Renewable Energy Laboratory
Giulia Galli: Argonne National Laboratory
Matthew C. Beard: Chemistry & Nanoscience Center, National Renewable Energy Laboratory

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: 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.

Date: 2017
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DOI: 10.1038/ncomms15257

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