Abstract
Praseodymium and hafnium oxides are prospective candidates to subsitute SiO 2 in decanano MOSFET transistors. We report first ab initio pseudopotential band structure calculations for these materials. We find that fluorite phases of PrO 2 and HfO 2 have similar electronic structures. The important difference is a narrow sub-band forming the conduction band bottom in PrO 2 but absent in HfO 2. Electrons in this f-type sub-band have large masses. This explains why ultrathin epitaxial Pr oxide films have low leakage in spite of a relatively small conduction band offset (∼1 eV) between the oxide and the Si substrate.
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