Abstract
The activation process of p-type doped GaAs0.5P0.5 (001) β2(2 × 4) reconstruction surface is investigated based on first principle calculations. For Cs-only adsorption, the adsorption energy rises as the Cs coverage increases, and when the Cs coverage is at 0.75 ML, the work function hits its minimum. Cs/O and Cs/NF3 concurrent adsorption are conducive to increasing steadiness and lowering the work function of the reconstruction surface during the phase of high Cs coverage. The work function reaches its minimum when Cs coverage is 0.75 ML in Cs/O coadsorbed models while that occurs when Cs coverage is 1.00 ML in Cs/NF3 coadsorbed models. Results indicate that the Li atoms intercalation with low coverage in Cs/NF3 coadsorbed models is conducive to establishing dipole moments, strengthening stability, and lowering the work function. The optimal adsorption recipe is 6Cs/2Li/NF3, with which the surface owns the lowest work function and shows the most stable property.
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