First-principles molecular dynamics simulations of ligand-passivated cadmium selenide quantum dots

ORAL

Abstract

Semiconductor quantum dots (QD) are heterogeneous ligand-passivated nanostructures used in photovoltaic cells and light emitting devices. Predictions of the optoelectronic properties of QDs are challenging as most synthesis methods yield broad size distributions; in addition, in most cases only indirect and partial information is available from experiments on the structure of the QD/ligand interface. Recently, small ligand terminated cadmium selenide clusters, with a known number of core atoms, were synthesized [1], providing ideal test-beds to cross-validate experiments and theory. Using the experimentally determined QD core structures, we conducted first-principles molecular dynamics simulations at finite temperatures to uncover the effects of the passivating ligand layer on the structural and optoelectronic properties of the clusters.
[1] Alexander N Beecher et al., JACS 136, 10645 (2014)

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Presenters

  • Siyoung Kim

    Institute for Molecular Engineering, University of Chicago

Authors

  • Siyoung Kim

    Institute for Molecular Engineering, University of Chicago

  • Marton Voeroes

    Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, MSD, Argonne National Laboratory

  • Wooje Cho

    Department of Chemistry and James Franck Institute, University of Chicago

  • Francois Gygi

    Department of Computer Science, University of California Davis, University of California, Davis, Univ of California - Davis

  • Dmitri Talapin

    Department of Chemistry, University of Chicago, University of Chicago, University of Chicago; Argonne National Laboratory

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Univ of Chicago, University of Chicago, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, Univ of Chicago