Theoretical study of InN growth on Mn-stabilized zirconia (111) substrates

•Growth mechanisms of InN on a Mn-stabilized zirconia (111) surface were investigated.•The adsorption of N atoms on Short Bridge Mn–O sites is the most stable.•The N adsorption leads to epitaxial relationships with a small lattice-mismatch.•The N2p–Mn3d hybridization plays a crucial role in the interface structure.•The formation of In-polarity InN is favorable.

The growth mechanism of InN on Mn-stabilized zirconia (MnSZ) (111) substrates was investigated using first-principles calculations based on density functional theory. The adsorption energies of indium and nitrogen atoms on MnSZ (111) surfaces were evaluated. Small differences in the adsorption energies of indium atoms on various adsorption sites indicate that the migration of the indium atoms on MnSZ (111) surfaces occurs readily. In contrast, larger differences in the adsorption energies of nitrogen atoms on various adsorption sites indicate that nitrogen atoms tend to stay on the stable site with the largest adsorption energy, which was identified as the Short Bridge Mn–O site. These results suggest that the first layer of InN films consists of a nitrogen layer, which leads to epitaxial relationships between InN (0001)//MnSZ (111) and InN 112¯0//MnSZ 11¯0. This alignment makes the lattice mismatch between InN and MnSZ as small as 0.5%. In addition, a local density of state analysis revealed that the hybridization effect between the N2p and Mn3d orbitals plays a crucial role in determining the interface structure for the growth of InN on MnSZ (111) surfaces. Furthermore, it was found that an indium atom preferentially adsorbs at the center of three nitrogen atoms stacked on the MnSZ substrate, which results in the formation of In-polarity InN. Preferential formation of In-polarity InN is advantageous for device fabrication.