Issue 38, 2013

Cobalt-doped ZnO nanocrystals: quantum confinement and surface effects from ab initio methods

Abstract

Cobalt-doped ZnO nanocrystals were studied through ab initio methods based on the Density Functional Theory. Both quantum confinement and surface effects were explicitly taken into account. When only quantum confinement effects are considered, Co atoms interact through a superexchange mechanism, stabilizing an antiferromagnetic ground state. Usually, this is the case for high quality nanoparticles with perfect surface saturation. When the surfaces were considered, a strong hybridization between the Co atoms and surfaces was observed, strongly changing their electronic and magnetic properties. Our results indicated that the surfaces might qualitatively change the properties of impurities in semiconductor nanocrystals.

Graphical abstract: Cobalt-doped ZnO nanocrystals: quantum confinement and surface effects from ab initio methods

Article information

Article type
Paper
Submitted
03 Apr 2013
Accepted
17 Jul 2013
First published
18 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 15863-15868

Cobalt-doped ZnO nanocrystals: quantum confinement and surface effects from ab initio methods

A. L. Schoenhalz and G. M. Dalpian, Phys. Chem. Chem. Phys., 2013, 15, 15863 DOI: 10.1039/C3CP51395E

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