The structure and electronic properties of AlN/SrTiO3 (1 1 1) interfaces

The specific adsorption sites at the initial growth stage and the atomic structure of AlN on the SrTiO3 (1 1 1) substrate have been systematically investigated. The Al adsorption atoms are more favorable than the N atoms for the SrTiO3 (1 1 1) surface. The abnormal Al/SrO3 interface is energetically favorable among the atomic arrangements of the AlN/SrTiO3 (1 1 1) interfaces. Oxygen vacancies at the abnormal Al/SrO3 interface weaken the stability and induce the occupied states.

► We theoretically investigated the initial growth of AlN on SrTiO3 (1 1 1) surface.
► The structural, energetic and electronic properties of AlN/SrTi03 (1 1 1) interfaces are presented.
► Oxygen vacancies at the abnormal Al/SrO3 interface weaken the stability and induce the occupied states.