Comment on "Self-Purification in Semiconductor Nanocrystals"

Details Comment on "Self-Purification in Semiconductor Nanocrystals" Comment on "Self-Purification in Semiconductor Nanocrystals"

2008-05-02

arxiv.org/abs/0805.0280v1

Phys. Rev. Lett. 100, 179702 (2008)

Physics

Condensed Matter

Materials Science

1 page, 1 figure

Scientific paper

10.1103/PhysRevLett.100.179702

In 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.

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