Abstract
Using density functional theory and ultra-soft pseudopotential method based on first principles calculations, the adsorption energies, work functions, dipole moments, partial density of states, Mulliken population and charge differential densities of Cs adsorbed Al0.5Ga0.5N(0001) surfaces were calculated at the coverage of 0.25 ML. After Cs adsorption, the charges of Cs atom transfer to the Al and Ga atoms in the first molecular layer of the surface, the surface dipole moments increase, the density of states move to low energy, and the work functions decrease. The electron cloud increased after Cs adsorption, when Cs at BAl site, Ga and Cs form ionic bond, Al and Cs form covalent bond. The calculations indicate that the BAl site is the most stable adsorption site.
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.
