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 in | Journal of physical chemistry. C Vol. 118; no. 46; pp. 26584 - 26590 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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American Chemical Society
20.11.2014
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Li, Xiaosong Gamelin, Daniel R Johns, Robert W Goings, Joshua J May, Joseph W Schimpf, Alina M |
| AuthorAffiliation | Department of Chemistry University of Washington |
| AuthorAffiliation_xml | – name: Department of Chemistry – name: University of Washington |
| Author_xml | – sequence: 1 givenname: Joshua J surname: Goings fullname: Goings, Joshua J – sequence: 2 givenname: Alina M surname: Schimpf fullname: Schimpf, Alina M – sequence: 3 givenname: Joseph W surname: May fullname: May, Joseph W – sequence: 4 givenname: Robert W surname: Johns fullname: Johns, Robert W – sequence: 5 givenname: Daniel R surname: Gamelin fullname: Gamelin, Daniel R email: gamelin@chem.washington.edu – sequence: 6 givenname: Xiaosong surname: Li fullname: Li, Xiaosong email: li@chem.washington.edu |
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| Title | Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots |
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