Abstract
The adsorption characteristics and change in work function of Cs on a (2×2) GaN(0001) surface with a coverage from 1/4 to 1 monolayer (ML) have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The results show that the most stable positions of Cs adatoms on GaN(0001) surfaces are at N-bridge and H3 sites for 1/4 ML coverage. As the Cs atomic coverage is increased, adsorption energy and stability reduce and achieve saturation when the Cs adatom coverage is 3/4 ML. The transfer of Cs6s electrons to Ga atoms in the outermost layer decreases the work function of the system.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.