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SCI Article

Elucidating the unintentional p-type nature of spinel Co3O4: A defect study using ab-initio calculat
성명 정용재()
소속 공과대학 신소재공학부
캠퍼스
우수선정주 2018년 01월 3째주
Author Cho, Sung Beom (Div Mat Sci & Engn); Sim, Eun Seob (Div Mat Sci & Engn); 정용재 (Div Mat Sci & Engn);
Corresponding Author Info Chung, YC (reprint author), Hanyang Univ, Div Mat Sci & Engn, 222 Wangsimni Ro, Seoul 04763, South Korea.
E-mail 이메일 아이콘yongchae@hanyang.ac.kr
Document Type Article
Source JOURNAL OF THE EUROPEAN CERAMIC SOCIETY Volume:38 Issue:2 Pages:629-635 Published:2018
Times Cited 0
External Information http://dx.doi.org/10.1016/j.jeurceramsoc.2017.09.039
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.
Web of Science Categories Materials Science, Ceramics
Funding Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and Future Planning [2016R1A2B4010674]
Language English
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