Abstract:To investigate and distinguish the difference of Cs activation mechanism on Al 0.5 Ga 0.5 As (001) and Al 0.25 Ga 0.75 N (0001) surface, plane wave with ultrasoft pseudopotential method based on first-principle density functional theory (DFT) is used. Surface adsorption energy, work function and surface dipole moments with different Cs coverage are calculated and compared. Eight possible Cs adsorption sites are chosen for the Al 0.5 Ga 0.5 As (001) surface while seven high-symmetry sites are considered in the … Show more
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