Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots

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-sphe...

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Published inJournal of physical chemistry. C Vol. 118; no. 46; pp. 26584 - 26590
Main Authors Goings, Joshua J, Schimpf, Alina M, May, Joseph W, Johns, Robert W, Gamelin, Daniel R, Li, Xiaosong
Format Journal Article
LanguageEnglish
Published American Chemical Society 20.11.2014
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp5090229