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Theoretical Investigation of the Polarity Determination for c-Plane InN Grown on Yttria-Stabilized Zirconia (111) Substrates with Yttrium Surface Segregation

The mechanisms for polarity determination of c-plane InN grown on yttria-stabilized zirconia (YSZ) (111) substrates with yttrium surface segregation were investigated using first-principles calculations based on density functional theory (DFT). We found that the adsorption energies of nitrogen atoms are much larger than those of indium atoms, suggesting that the first layer of InN films consists of nitrogen atoms. In addition, we found that the adsorption of an indium atom preferentially occurs at the center of three nitrogen atoms stacked on the Y-segregated YSZ substrate, which leads to the formation of In-polarity InN. These results are quite consistent with experimentally observed phenomena.