First Principles Calculations of the Stability of CdSe Nanoparticle Superlattices

ORAL

Abstract

The periodic superlattice structure and the collective physical behavior of semiconductor nanoparticle (NP) solids are largely governed by the ground-state dipole moment1and polarizability of the NPs forming the lattice. We used plane wave Density Functional Theory (DFT) and the Qbox code2 to compute dipole moment and polarizability of CdSe clusters of different sizes3 and study the effect of NP interaction on these fundamental properties. We then used our results to derive an analytical model of the dipole moment and polarizability as a function of cluster distance. We employed our model to investigate the energy and stability of clusters in different superlattice structures.

[1] Talapin DV, Shevchenko EV, Murray CB, Titov AV, Kral P. Dipole-dipole interactions in nanoparticle superlattices. Nano Lett. (2007);7(5):1213–1219.
[2] www.qboxcode.org
[3] Vörös M, Galli G, Zimanyi GT, Colloidal Nanoparticles for Intermediate Band Solar Cells. ACS Nano (2015), 9, 6882−6890.

–

Presenters

  • Sergio Mazzotti

    Mechanical and Process Engineering, ETH Zurich

Authors

  • Sergio Mazzotti

    Mechanical and Process Engineering, ETH Zurich

  • Federico Giberti

    Institute for Molecular Engineering, University of Chicago, Institute for Molecular Engineering, Univ of Chicago

  • 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