First principles investigation of Y2O3-doped HfO2.

First-principles calculations based on a truncated Coulomb hybrid functional were used to elucidate Y 2 O 3 doping of HfO 2. We calculated the formation enthalpies as well as density of states of nearly 1200 defective structures of two phases of HfO 2 : room-temperature monoclinic and high-temperature cubic structures. For dilute doping, the monoclinic phase is retained and electron trapping states are introduced near the conduction band minimum. For doping concentrations near to 12.5 at. %, the cubic phase is stabilized and the gap is free from charge trapping defect states, making it a suitable high-dielectric constant material for complementary metal-oxide semiconductor applications. [ABSTRACT FROM AUTHOR]