Elucidating the unintentional p-type nature of spinel Co3O4: A defect study using ab-initio calculation. Issue 2 (February 2018)

• Record Type: Journal Article
• Authors: Cho, Sung Beom; Sim, Eun Seob; Chung, Yong-Chae
• Is Part Of: Journal of the European Ceramic Society. Volume 38:Issue 2(2018)
• Page Start: 629
• Page End: 635
• Publication Date: 2018-02
• Subjects: Intrinsic doping -- Spinel oxide -- Ab-initio thermodynamics; Ceramic materials -- Periodicals; Composite materials -- Periodicals; Matériaux céramiques -- Périodiques; Composites -- Périodiques; Ceramic materials; Composite materials; Periodicals; Electronic journals; 666.05
• DOI: 10.1016/j.jeurceramsoc.2017.09.039
• Languages: English
• ISSNs: 0955-2219

Abstract

Abstract: Co3 O4 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 Co3 O4 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 Co3 O4 for various electrochemical applications.