Study on the initial growth mechanism of (ZnO)1-x(InN)x using first-principles calculation

Abstract

We investigated the initial growth mechanism of a novel complex semiconductor alloy, (ZnO)1-x(InN)x (=ZION) theoretically using first-principles calculation. We evaluated the adsorption energies of adatoms on the ZnO substrate with several adsorption patterns. It was found that the most favorable first step in the growth is that an In atom is adsorbed on the H3 site of an O-polar ZnO(0001) substrate, although the H3 site is not a proper site for epitaxial growth. We also calculated self-surfactant energies that cause the adsorbed In atom to migrate to a top site. It is revealed that the migration will be caused by a concurrent adsorption of O and N atoms on the nearest neighbor sites of the H3 site. We conclude that these processes will promote the epitaxial growth of ZION.