Ab initio calculations of surface phase diagrams of silica polymorphs

We present first-principle calculations of structural and electronic properties of several alpha-quartz and,beta-cristobalite surfaces. The effect of hydrogen passivation is investigated and it is demonstrated that in addition to significantly reducing the surface energy, hydrogen dramatically changes the surface phase diagram. We identify stability fields for single species surface termination and demonstrate that controlling the chemical environment allows a certain degree of process control of the surface termination and properties important in modern technology such as atomic layer deposition of high-k dielectrics and silicon on insulator.