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The Nature of the Oxygen Vacancy in Amorphous Oxide Semiconductors: Shallow Versus Deep
Author(s) -
Song Hochul,
Kang Gijae,
Kang Youngho,
Han Seungwu
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800486
Subject(s) - amorphous solid , amorphous semiconductors , oxygen , shallow donor , oxide , conduction band , semiconductor , materials science , vacancy defect , fermi level , condensed matter physics , energy (signal processing) , chemical physics , chemistry , physics , optoelectronics , crystallography , doping , quantum mechanics , metallurgy , electron
Using first‐principles calculation, we investigate the nature of oxygen vacancy ( V O ), namely shallow versus deep, in the amorphous oxide semiconductor InGaZnO 4 ( a ‐IGZO), which has not been fully clarified despite its technological importance. Oxygen‐deficient amorphous models are generated through the hybrid functional molecular dynamics (MD) simulations that allow for finding stable V O configurations while minimizing computational approximations. From eight independent models, we consistently find that V O serves as the shallow donor, increasing the Fermi level above the conduction band minimum. For comparison purpose, we also generate deep V O models by charging the system during MD simulations. It is found that deep V O is higher in the formation energy than shallow V O , confirming that shallow V O is the preferred type of oxygen vacancies in a ‐IGZO.