We have studied oxygen and potassium coadsorption on the Si(001) surface with first-principles molecular dynamics. The present calculation gives a strong support to the structural model based on double-layer K adsorption. Oxygen adsorption on the K/Si(001) surface reduces the work function by 0.7 eV and activates the negative electron affinity in accord with experimental results. The oxygen atoms are adsorbed slightly below the potassium atoms and accumulate a valence charge around the surface region, leading to large polarization of K atoms and further lowering of the work function.
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Yoshitada Morikawa (1995) studied this question.
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