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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
