Abstract:
The adsorption of potassium atoms on the AlN(0001) surface was calculated by the density functional method. The 2D AlN layer was modeled by the AlN(0001) 2 $\times$ 2 $\times$ 2 supercell containing 10 AlN bilayers. It was shown that adsorption of K atoms in the hollow position and over surface N atoms is preferable at a coverage of 0.25 monolayer, and the adsorption energies of K atoms are -1.51 eV and -1.53 eV, respectively. At a monolayer coverage, adsorption of K atoms is preferable over surface N atoms, and the adsorption energy of K atoms is -0.93 eV. It was shown that adsorption of potassium atoms leads to the formation of surface states, the electron density of which is localized near the Fermi level.
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