The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals

Ananth P. Kaushik, Binit Lukose, Paulette Clancy

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


We have determined the effect of shape on the charge transport characteristics of nanocrystals. Our study looked at the explicit determination of the electronic properties of faceted nanocrystals that essentially probe the limit of current computational reach, i.e., nanocrystals from 1.53 to 2.1 nm in diameter. These nanocrystals, which resemble PbSe systems, are either bare or covered in short ligands. They also differ in shape, octahedral vs cube-octahedral, and in superlattice symmetry (fcc vs bcc). We have provided insights on electron and hole coupling along different facets and overall charge mobility in bcc and fcc superlattices. We have determined that the relative areas of (100) to (111) facets, and facet atom types are important factors governing the optimization of charge transport. The calculated electronic density of states shows no role of -SCH3 - ligands on states near the band gap. Electron coupling between nanocrystals is significantly higher than that of hole coupling; thiol ligands lower the ratio between electron and hole couplings. Stronger coupling exists between smaller nanocrystals. © 2014 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)2302-2317
Number of pages16
JournalACS Nano
Issue number3
StatePublished - Feb 21 2014
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-018-02
Acknowledgements: This publication was based on work supported by Award No. KUS-C1-018-02, made by the King Abdullah University of Science and Technology (KAUST). Intel Corporation is thanked for the donation of computing resources crucial to the studies performed here. Thibault Cremel, a Master's student in Fundamental Physics and Nanosciences at the University Joseph Fourier in Grenoble, is thanked for his sterling contributions to this study during a summer study visit to Cornell. Cornell colleagues, Professors Frank Wise, Richard Hennig, Tobias Hanrath and Nandini Ananth are thanked for reading the manuscript and for their helpful suggestions for improvement
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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