Decoupling Charge Compensation in Strongly Correlated Oxides via Element Doping

作者：Xin Qi, Jia Zhao, Fuxiong Wang, Feng Gao, Rui Hao, Lili Luo, Xin-Ping Zhai, Kun Tao, Youwei Zhang, Zemin Zhang · 发表于：Small · 年份：2025 · DOI：10.1002/smll.202511566 · 被引用次数：4 · 研究领域：Multiferroics and related materials、Advanced Photocatalysis Techniques、Transition Metal Oxide Nanomaterials

Abstract Carrier‐type control in strongly correlated oxides is often determined by intrinsic vacancies instead of doping. However, independent modulation is fundamentally limited by the charge compensatory coupling between these defects. To overcome this challenge, this study proposes a strategy of lithium (Li) doping in bismuth ferrite (BiFeO 3 ) to decouple the interdependence between oxygen vacancies (VO) and bismuth vacancies (V Bi ). First‐principles calculations reveal Li + substitutes VO's charge compensation role for V Bi and suppresses VO formation by stabilizing lattice oxygen, while concurrently facilitating V Bi formation and ionization, boosting hole concentration. Experimentally synthesized Li + ‐doped BiFeO 3 film exhibits significant performance improvement, with a photocurrent density 2.5 times that of the undoped film. They also exhibit excellent stability, retaining 90% of their initial performance after 20 h of continuous reaction, and enhancing the production rate of H 2 O 2 . This work presents a Li + ‐doping strategy to decouple VO and V Bi , offering an approach for precise carrier type and concentration manipulation in metal oxides.