Study of the Structure of the Surface and Interface of the Growth and Absorption of AlN/Al₂O₃(0001) Film

In view of the AlN thin films preparation, two AlN/Al2O3(0001) growth models have been built. With the plane wave ultrasoft pseudo-potential method based on the density functional theory, the analog computation of the AlN surface absorption of α-Al2O3(0001) has been made. The analysis of the AlN surface absorption site and the structures of surface and interface finds that a 30° angle of deflection exists between AlN and the nearest surface. The stability of the chemical absorption eliminates the relaxation surface absorption of Al-O film and therefore benefits the formation of the wurtzite structure of AlN film.