Abstract
The influence of S doping on the structural, electronic, and photocatalytic properties of the ZnO(101¯0) surface has been investigated by using the GGA+U method. We found that the doping with S atoms is energetically favored. The calculated DOS curves show that the S doping leads to the appearance of new electronic levels in the forbidden band. Consequently, the electronic structures and properties of the ZnO (101‾0) surface may be greatly affected. Furthermore, we found that the work function of the ZnO (101‾0) surface was decreased after doping with sulfur. This decrease in work function is accompanied by an increase in the band gap. The suitability of the S-doped ZnO (101‾0) surface for photocatalytic applications was also discussed and compared to the case of the O-deficient surface. We found that the formation of the SO-VO defect may enhance the photocatalytic properties of the ZnO (101‾0) surface.
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.
