Abstract
Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001) surface have been investigated. We found that Ag-doped ZnO(0001) surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.
Highlights
ZnO is a direct wide band gap(3.37eV) semiconductor with a large excitation binding energy of 60 meV at room temperature[1]
We find that the Fermi levels are already in the conduction band, and the Fermi energy gradually moves into the deep conduction band as the doping layer deepened
Geometrical structure, electrical properties, and optical properties of Ag-doped ZnO(0001) surface are investigated through the first-principle calculations
Summary
ZnO is a direct wide band gap(3.37eV) semiconductor with a large excitation binding energy of 60 meV at room temperature[1]. Thanks to these properties, ZnO is used as a photoelectronic material for solar cells, gas sensors, transistors[2,3]. In order to change its electronic and optical properties, the doping of ZnO surface has been a popular technique, such as F-B[4], Cu[5], Al[6]. Long xing Su[11] has reported Be doping lead to ZnO surface gap widening. Ag-doped ZnO(0001) surface has few reports on theoretical studies. Geometrical structure, electrical properties, and optical properties of Agdoped ZnO(0001) surface are systematically studied by first principles calculations
Sign-in/Register to view highlights & summary 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.
