Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study |
| |
| Authors: | Li-Juan ChenYu-Jun Zhao Jia-Yan LuoYong-Yao Xia |
| |
| Institution: | a Department of Physics, South China University of Technology, Guangzhou 510640, China
b Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai 2004339, China |
| |
| Abstract: | The structures of LiTiPO5 and LiTi2(PO4)3, as well as the possibility of oxygen vacancies formation in the systems are studied by first-principles calculations. It is found that oxygen vacancies can be formed in LiTiPO5 and LiTi2(PO4)3 under oxygen poor condition. The formation of oxygen vacancies introduce a defect band within their band gaps, which is expected to improve the electronic conductivity of LiTiPO5 and LiTi2(PO4)3 significantly. Meanwhile, a great concentration of oxygen vacancies may increase the discharge voltage of LiTiPO5 and LiTi2(PO4)3. |
| |
| Keywords: | LiTiPO5 LiTi2(PO4)3 First-principles Oxygen vacancy Lithium-ion batteries |
| 本文献已被 ScienceDirect 等数据库收录！ |
