1. First principles investigation of Y2O3-doped HfO2.
- Author
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Padilha, A. C. M. and McKenna, K. P.
- Subjects
- *
THERMOCHEMISTRY , *ELECTRON traps , *DENSITY of states , *CONDUCTION bands , *HIGH temperature chemistry , *COULOMB functions - Abstract
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]
- Published
- 2019
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