Elucidating the unintentional p-type nature of spinel Co3O4: A defect study using ab-initio calculation
- Title
- Elucidating the unintentional p-type nature of spinel Co3O4: A defect study using ab-initio calculation
- Author
- 정용재
- Keywords
- Intrinsic doping; Spinel oxide; Ab-initio thermodynamics
- Issue Date
- 2018-02
- Publisher
- ELSEVIER SCI LTD
- Citation
- JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, v. 38, no. 2, page. 629-635
- Abstract
- Co3O4 is one of the most widely used materials in energy and environmental field due to its unintentional p-type nature, which depends on the preparation conditions. In this study, we investigated the origin of the unintentional p-type conductivity of Co3O4 by calculating all possible intrinsic point defects. We found that the octahedral cobalt vacancy and tetrahedral cobalt vacancy are the sources of unintentional p-type doping. Using charge balance theory, we analyzed the effect of preparation condition on intrinsic defect-induced doping. In most of preparation condition, the formation of these cobalt vacancies plays a dominant role and the spontaneous formation of p-type doping is unavoidable. However, if there is ample oxygen and the temperature is low during the preparation, the unintentional p-type doping can be avoided. This theoretical work on defects provides a crucial clue to optimize Co3O4 for various electrochemical applications.
- URI
- https://www.sciencedirect.com/science/article/abs/pii/S0955221917306532?via%3Dihubhttps://repository.hanyang.ac.kr/handle/20.500.11754/117610
- ISSN
- 0955-2219; 1873-619X
- DOI
- 10.1016/j.jeurceramsoc.2017.09.039
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
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