Ab initio study of point defects in dielectrics based on Pr oxides

We discuss the influence of band structures and point defects (oxygen vacancies and interstitials, and praseodymium vacancies) in Pr2O3, PrO2, and PrSiO3.5 on the electrical properties of high-K gate dielectrics for the application in CMOS technology. In particular, we consider the origin of fixed charges and leakage currents. We address these issues mostly from the perspective of ab initio calculations for formation energies, electronic structures, and band alignment between the film and the silicon substrate.