Journal of the Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회논문지)

The Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회)
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Theoretical Insights into Oxygen Vacancies in Reduced Bulk TiO2: A Mini Review

벌크 TiO2 산소 공공 결함에 대한 이론적 이해

  • Jaehyuk Choi (Division of Advanced Materials Engineering, Jeonbuk National University) ;
  • Junho Lee (Division of Advanced Materials Engineering, Jeonbuk National University) ;
  • Taehun Lee (Division of Advanced Materials Engineering, Jeonbuk National University)
  • 최재혁 (전북대학교 신소재공학부 전자재료공학전공) ;
  • 이준호 (전북대학교 신소재공학부 전자재료공학전공) ;
  • 이태훈 (전북대학교 신소재공학부 전자재료공학전공)
  • Received : 2024.03.05
  • Accepted : 2024.03.22
  • Published : 2024.05.01
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Abstract

Titanium dioxide (TiO2) holds significant scientific and technological relevance as a key photocatalyst and resistive random-access memory, demonstrating unique physicochemical properties and serving as an n-type semiconductor. Understanding the density and arrangement of oxygen vacancies (VOs) is crucial for tailoring TiO2's properties to diverse technological needs, driving increased interest in exploring oxygen vacancy complexes and superstructures. In this mini review, we summarize the recent understandings of the fundamental properties of oxygen vacancies in bulk rutile (R-TiO2) and anatase (A-TiO2) based on DFT and beyond method. We specifically focus on the excess electrons and their spatial arrangement of disordered single VO in bulk R and A-TiO2, aligned with the experimental findings. We also highlight the theoretical works on investigating the geometries and stabilities of ordered VOs complexes in bulk TiO2. This comprehensive review provides insights into the fundamental properties of excess electrons in reduced TiO2, offering valuable perspectives for future research and technological advancements in TiO2-based devices.

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