Abstract
Effects of defect introduction on electronic structure of cubic Ia-3 lutetium oxide (Lu2O3) were characterized by means of density-functional theory calculations using augmented plane wave method with local orbitals (APW+LO) approach. Perdew-Wang 92 local density approximation (LDA) and Räsänen, Pittalis, and Proetto meta-generalized gradient approximation (meta-GGA) density functionals were used. It was found that interstitial oxygen (introduced into the oxygen void available in the structure) and lutetium vacancies result in defect states located about 0.1–0.8 eV above valence band, which can act as hole traps. Oxygen vacancy can act as efficient electron trap, with depth about 1.25 eV. Interstitial lutetium in either C3i cation void or in oxygen void results in states located about 0.2–1 eV below conduction band, which can act as electron traps. Both interstitial Lu and Lu vacancies create multiple traps of different depths, which might contribute to experimentally observed trap distributions in Lu2O3.
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