Tailoring the electronic properties of semiconducting nanocrystal-solids: InAs embedded in SnS$_x$ matrices

ORAL

Abstract

Recent advances in wet chemical techniques enable the facile synthesis of nanocrystals (NCs) and their assembly into complex solid structures (NC-solids), offering exciting prospects for solar energy conversion, light emission and electronic applications. The properties of these composites are strongly determined by structural details at the NC/matrix interface and the composition of the embedding matrix. We carried out a systematic study of the interaction between InAs NCs and SnS$_x$ matrices using a grand canonical \emph{ab initio} thermodynamics approach to identify general trends for the stability of structural motifs possibly occurring at the NC/matrix interface. The resulting models have been used as a basis for \emph{ab initio} molecular dynamics calculations to investigate the impact of different mass densities and stoichiometries on the internal matrix structure and the NC-solids' electronic properties. We demonstrate that both the NC-matrix interface and the internal regions of the matrix show complex structural features, depending on specific synthesis conditions. Thus to obtain a detailed understanding of experimental data it is necessary to take into account such complex interfacial and matrix-internal structures beyond simplified NC-solid models.

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Authors

  • Emilio Scalise

    Max Planck Inst fuer Eisenforschung GmbH

  • Stefan Wippermann

    Max Planck Inst fuer Eisenforschung GmbH, Max-Planck-Inst f\"ur Eisenforschung

  • Giulia Galli

    Univ of Chicago and Argonne National Laboratory, Univ of Chicago, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab, Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL, Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab, University of Chicago, Chicago, IL 60637, USA, The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory, Argonne National Laboratory and University of Chicago, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory, University of Chicago, The University of Chicago, University of Chicago and Argonne National Laboratory

  • Dmitri V. Talapin

    The University of Chicago