Colloidal semiconductor quantum dots (QDs) containing excess delocalized charge carriers play important roles in the development of spintronic technologies. Such n- or p-type semiconductor QDs have been prepared using remote doping, photodoping, aliovalent doping, or electrochemical oxidation and reduction. In this work, the electronic structures of n-type ZnO nanocrystals formed via photochemical reduction and by aliovalent doping with aluminum are investigated using time-dependent density functional theory. Connections between the density functional theory results and a simple quantum mechanical particle-in-a-spherical-potential model are highlighted. Molecular orbitals obtained from density functional theory reveal the often-invoked S-, P-, D-, ... type super orbitals used to characterize the absorption spectra of these materials. The magnetic exchange interactions between the charge carrier of different electronic characteristics and the magnetic dopant have been investigated and presented in this work.

Theoretical characterization of conduction-band electrons and magnetic exchange interactions in photodoped and aluminum-doped diluted magnetic semiconductors

249th National Meeting (2015)

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