Defect states in cubic lutetium oxide caused by oxygen or lutetium inclusions or vacancies

Defect states in cubic lutetium oxide caused by oxygen or lutetium inclusions or vacancies 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Luminescence Elsevier

Defect states in cubic lutetium oxide caused by oxygen or lutetium inclusions or vacancies

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0022-2313
eISSN
1872-7883
D.O.I.
10.1016/j.jlumin.2018.01.019
Publisher site
See Article on Publisher Site

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.

Journal

Journal of LuminescenceElsevier

Published: May 1, 2018

References

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