First-principles investigation of the structural stability and electronic properties of LiV1–xMxPO4F (M = Mn, Fe, Co, and Ni)
| العنوان: | First-principles investigation of the structural stability and electronic properties of LiV1–xMxPO4F (M = Mn, Fe, Co, and Ni) |
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| المؤلفون: | Shanhua Chen, Duohui Huang, Xiaolian Wang, Xiaodong Zhu, Yuli Di, Fang Chen, Zhengyuan Lu, Endong Liu, Fayou Jiang |
| المصدر: | Journal of Solid State Electrochemistry. 24:1075-1084 |
| بيانات النشر: | Springer Science and Business Media LLC, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Materials science, Band gap, Doping, 02 engineering and technology, Crystal structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Molecular electronic transition, 0104 chemical sciences, Chemical physics, Impurity, Electrochemistry, Density of states, General Materials Science, Density functional theory, Electrical and Electronic Engineering, 0210 nano-technology, Electronic band structure |
| الوصف: | Density functional theory calculations corrected by on-site Coulomb interactions have been conducted to study the crystal structure and electronic property of the LiV1–xMxPO4F (M = Mn, Fe, Co, and Ni) electrode systems. The calculation results show that the substitution of V atoms in LiVPO4F by Fe-dopants resulted in the lowest formation energy, and the crystal structure is, therefore, most thermodynamically stable, while Co and Ni doping seems to be difficult due to their relatively higher formation energy than that of doping with Fe and Mn. Furthermore, Fe substitution can effectively suppress the volume change of the LiVPO4F materials during electrochemical delithiation, leading to improvement of the cycle performance of LiVPO4F electrode. The results of charge analysis predict that Fe substitution is able to donate extra electrons for charge compensation during the Li+ reversible extraction/insertion process. The calculation of energy band structure and density of states indicate that the Mn, Fe, Co, and Ni doping reduce the band gaps through variations of V-3d spin orbitals. However, only Fe doping introduced impurity level located at 0.75 eV above valence band in the forbidden band of LiVPO4F, providing a platform for electronic transition, which is helpful to enhance electronic conductivity of the LiVPO4F electrode. |
| تدمد: | 1433-0768 1432-8488 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::fe7f6305eb8840d066e410d98610af63 https://doi.org/10.1007/s10008-020-04582-6 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........fe7f6305eb8840d066e410d98610af63 |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Springer Verlag. | تدمد: | 14330768 14328488 |
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