Ab initio molecular dynamics liquid-quench simulations and hybrid density functional calculations are performed to model the effects of room-temperature atomic fluctuations and photo-illumination on the structural and electronic properties of amorphous sub-stoichiometric In2O2.96. A large configurational ensemble is employed to reliably predict the distribution of localized defects as well as their response to the thermal and light activation. The results reveal that the illumination effects on the carrier concentration are greater in amorphous configurations with shorter In–O bond length and reduced polyhedral sharing as compared to the structures with a more uniform morphology. The obtained correlation between the photo-induced carrier density and the reduction in the number of fully coordinated In-atoms implies that metal oxides with a significant fraction of crystalline/amorphous interfaces would show a more pronounced response to illumination. Photo-excitation also produces In–O2–In defects that have not been previously found in sub-stoichiometric amorphous oxides; these defects are responsible for carrier instabilities due to overdoping.
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26 December 2022
Research Article|
December 29 2022
Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide
Special Collection:
Metal Oxide Thin-Film Electronics
Julia E. Medvedeva
Julia E. Medvedeva
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
Physics Department, Missouri University of Science and Technology
, Rolla, Missouri 65409, USA
a)Author to whom correspondence should be addressed: juliaem@mst.edu
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a)Author to whom correspondence should be addressed: juliaem@mst.edu
Note: This paper is part of the APL Special Collection on Metal Oxide Thin-Film Electronics.
Appl. Phys. Lett. 121, 261902 (2022)
Article history
Received:
October 01 2022
Accepted:
December 21 2022
Citation
Julia E. Medvedeva; Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide. Appl. Phys. Lett. 26 December 2022; 121 (26): 261902. https://doi.org/10.1063/5.0128941
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