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dc.contributor.authorKaushik, Ananth P.
dc.contributor.authorLukose, Binit
dc.contributor.authorClancy, Paulette
dc.date.accessioned2016-02-28T06:33:17Z
dc.date.available2016-02-28T06:33:17Z
dc.date.issued2014-02-21
dc.identifier.citationKaushik AP, Lukose B, Clancy P (2014) The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals. ACS Nano 8: 2302–2317. Available: http://dx.doi.org/10.1021/nn405755n.
dc.identifier.issn1936-0851
dc.identifier.issn1936-086X
dc.identifier.pmid24548107
dc.identifier.doi10.1021/nn405755n
dc.identifier.urihttp://hdl.handle.net/10754/599959
dc.description.abstractWe 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.
dc.description.sponsorshipThis 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
dc.publisherAmerican Chemical Society (ACS)
dc.subjectcharge transfer
dc.subjectdensity functional theory
dc.subjectdensity of states
dc.subjectMarcus theory
dc.subjectquantum dots
dc.titleThe Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals
dc.typeArticle
dc.identifier.journalACS Nano
dc.contributor.institutionCornell University, Ithaca, United States
kaust.grant.numberKUS-C1-018-02
dc.date.published-online2014-02-21
dc.date.published-print2014-03-25


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