Abstract
Cadmium chalcogenide semiconductor quantum dots, especially doped nanoclusters, have attracted great attention for their effects on photo generated carriers and their lifetime due to introduced trapping states by changing surface unbonded orbitals. Here, we investigate the adsorption of Ag on “magic-sized” cadmium chalcogenide (CdTe)13 core-cage nanoclusters, Cd13Te13Ag, by first-principles density functional theory. All possible adsorption sites, top, bridge, and hollow sites, have been considered. Particular attention is paid to the energy band structures of Cd13Te13Ag. The study demonstrates that the hollow sites, the centers of hexagons, are the favorite Ag adsorption sites. Unlike observed shallow acceptor level of doped QDs, two unusual deep mid-gap states with different spins, spin up and spin down, are observed. These two deep states shift with Ag moving towards the core of cage. The detail properties of adsorption configurations and these two deep states are analyzed. These two deep states should have important role to their optical applications.
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.
