First-principles study of strain effect on oxygen vacancy in silicon oxide

Abstract

The strain dependence of stability and diffusion barrier height of the O vacancy in Si oxide is examined using the first-principles calculation. It is found that the stability and the diffusion barrier height increase as the oxide is compressed. The analysis shows that the diffusion barrier height is determined by the Si–Si distance of the O vacancy. Based on these results, the dielectric breakdown of the gate Si oxide film in the three-dimensional structure metal-oxide-semiconductor field-effect transistor is also considered. It is suggested that the interfacial O-vacancy density increases because the interfacial oxide is subjected to compressive strain. On the other hand, the surface O-vacancy density decreases and the surface O-vacancy diffusion is promoted because the surface oxide is subjected to tensile strain. The reliability of the oxide film might be thus affected by the strain.