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

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• 作者：Joshua J. Goings ; Alina M. Schimpf ; Joseph W. May ; Robert W. Johns ; Daniel R. Gamelin ; Xiaosong Li
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 20, 2014
• 年：2014
• 卷：118
• 期：46
• 页码：26584-26590
• 全文大小：354K
• ISSN：1932-7455

文摘

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 鈥渟uper鈥?orbitals used to characterize the absorption spectra of these materials.