Comment on "Self-Purification in Semiconductor Nanocrystals"

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dc.creatorDu, M. -H.
dc.creatorErwin, S. C.
dc.creatorEfros, Al. L.
dc.creatorNorris, D. J.
dc.date2008-05-02
dc.date.accessioned2026-07-07T09:36:41Z
dc.date.available2026-07-07T09:36:41Z
dc.descriptionIn a recent Letter [PRL 96, 226802 (2006)], Dalpian and Chelikowsky claimed that formation energies of Mn impurities in CdSe nanocrystals increase as the size of the nanocrystal decreases, and argued that this size dependence leads to "self-purification" of small nanocrystals. They presented density-functional-theory (DFT) calculations showing a strong size dependence for Mn impurity formation energies, and proposed a general explanation. In this Comment we show that several different DFT codes, pseudopotentials, and exchange-correlation functionals give a markedly different result: We find no such size dependence. More generally, we argue that formation energies are not relevant to substitutional doping in most colloidally grown nanocrystals.
dc.description1 page, 1 figure
dc.identifierhttps://arxiv.org/abs/0805.0280
dc.identifierhttp://arxiv.org/abs/0805.0280
dc.identifierPhys. Rev. Lett. 100, 179702 (2008)
dc.identifierdoi:10.1103/PhysRevLett.100.179702
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/160205
dc.subjectMaterials Science
dc.titleComment on "Self-Purification in Semiconductor Nanocrystals"
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