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)

*Supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through Argonne National Laboratory, under contract number DE-AC02-06CH11357; and DOE grant No. DE-FG

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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