(InxGa1−x)2O3 alloys for transparent electronics
Date
2015-08-31
Journal Title
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Publisher
American Physical Society
Abstract
(InxGa1−x )2O3 alloys show promise as transparent conducting oxides. Using hybrid density functional
calculations, band gaps, formation enthalpies, and structural parameters are determined for monoclinic and
bixbyite crystal structures. In the monoclinic phase the band gap exhibits a linear dependence on alloy
concentration, whereas in the bixbyite phase a large band-gap bowing occurs. The calculated formation enthalpies
showthat the monoclinic structure is favorable for In compositions up to 50% and bixbyite for larger compositions.
This is caused by In strongly preferring sixfold oxygen coordination. The formation enthalpy of the 50:50
monoclinic alloy is much lower than the formation enthalpy of the 50:50 bixbyite alloy and also lower than most
monoclinic alloys with lower In concentration; these trends are explained in terms of local strain. Consequences
for experiment and applications are discussed.
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Citation
Peelaers, Hartwin, et al. "(In x Ga 1− x) 2 O 3 alloys for transparent electronics." Physical Review B 92.8 (2015): 085206.