Elucidating the unintentional p-type nature of spinel Co3O4: A defect study using ab-initio calculation
- Authors
- Cho, Sung Beom; Sim, Eun Seob; Chung, Yong-Chae
- Issue Date
- Feb-2018
- Publisher
- ELSEVIER SCI LTD
- Keywords
- Intrinsic doping; Spinel oxide; Ab-initio thermodynamics
- Citation
- JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, v.38, no.2, pp.629 - 635
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
- Volume
- 38
- Number
- 2
- Start Page
- 629
- End Page
- 635
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/17791
- DOI
- 10.1016/j.jeurceramsoc.2017.09.039
- ISSN
- 0955-2219
- 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.
- Files in This Item
-
Go to Link
- Appears in
Collections - 서울 공과대학 > 서울 신소재공학부 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/17791)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.