The structure and electronic properties of Ge/SrZrO3

High quality Ge/High-k perovskite oxide interface is essential to facilitate the high performance metal-oxide semiconductor field-effect transistors and monolithically integrated optoelectronics device performance. The atomic structure and electronic properties of perfect and defective Ge/SrZrO3 are investigated by first-principles calculations. Both SrO- and ZrO2-terminated surfaces can be formed for a comparable range of the ZrO2 chemical potential. We investigated systematically the Ge atomic initial adsorption on the SrZrO3 (001) substrate. The top sites of the oxygen atoms are favorable for 1/2 (1/3) monolayer Ge adsorption at SrO (ZrO2)-termination. The surface phase diagrams are presented by the calculated surface grand potential. The stable structure and effects of the intrinsic point defects are analyzed for the energetically favorable Ge/SrZrO3 (001) interfaces.