【摘 要】
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Based on first-principle Density functional theory (DFT),plane wave with ultrasoft pseudopotential method was used to calculate and compare the Cs activatio
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Based on first-principle Density functional theory (DFT),plane wave with ultrasoft pseudopotential method was used to calculate and compare the Cs activation mechanism for Ga0.5Al0.5As (001) surface and GaN (0001) surface.In this work,eight possible Cs adsorption sites are chosen for the Ga0.5Al0.5As(001) surface while five high-symmetry sites are considered in the calculation model of GaN (0001) surface.Results show that Cs adsorption lowers the surface work function and benefits to get the most stable adsorption sites.
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