First-principles study on the Jahn-Teller distortion in trigonal bipyramidal coordinated LiFe1−xMxBO3 (M = Mn, Co, and Ni) compounds
| العنوان: | First-principles study on the Jahn-Teller distortion in trigonal bipyramidal coordinated LiFe1−xMxBO3 (M = Mn, Co, and Ni) compounds |
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| المؤلفون: | Duohui Huang, Fayou Jiang, Taishan Li, Lin Deng, Xiaodong Zhu, Shanhua Chen, Haonang Zhang, Yuli Di, Xiaolian Wang, Endong Liu |
| المصدر: | Journal of Solid State Electrochemistry. 25:627-635 |
| بيانات النشر: | Springer Science and Business Media LLC, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Materials science, Band gap, Jahn–Teller effect, Doping, 02 engineering and technology, Electronic structure, Crystal structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Trigonal bipyramidal molecular geometry, Crystallography, Transition metal, Electrochemistry, General Materials Science, Density functional theory, Electrical and Electronic Engineering, 0210 nano-technology |
| الوصف: | The development of new cathode materials with high capacity, good stability, and high safety is important for the future improvement of Li batteries. LiFeBO3 is considered to be a type of promising electrode materials for Li-ion batteries due to its low cost, high theoretical capacity of 220 mAh/g (about 30% larger than that of LiFePO4), low toxicity, and small volume change of 2% during the Li+ reversible extraction/insertion process. However, its electronic conductivity and rate performance still need further improvement. To optimize the performance of the LiFeBO3, Mn, Cr, and Ni doping at Fe site have been studied experimentally, while the effect of minor addition of 3d transition metals on the electronic structure of LiFeBO3 is rarely investigated. Thus, density functional theory calculations corrected by on-site Coulomb interactions have been conducted to study the crystal structure and electronic property of the LiFe1−xMxBO3 (M = Mn, Co, and Ni) electrode systems. The results indicate that the coordination geometry about Fe in LiFeBO3 is a distorted trigonal bipyramid with a distortion which can be attributed to a Jahn-Teller effect. The band gap energy of LiFeBO3 is calculated to be 3.40 eV, which is in reasonable agreement with the previously computed values. The doping at Fe site with Mn cannot reduce the distortion of Jahn-Teller effect, whereas Co doping intensifies Jahn-Teller distortion of the FeO5 trigonal bipyramid in LiFeBO3. Ni substitution is predicted to be able to introduce impurity levels, and the Jahn-Teller distortion degree of the trigonal bipyramid decreased from 11.9 of the FeO5 to 8.7% of the NiO5. Thus, Ni doping is expected to increase stability and the electronic conductivity of the LiFeBO3 structure. |
| تدمد: | 1433-0768 1432-8488 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::167a259279670fde1dcdc9b5c64d546c https://doi.org/10.1007/s10008-020-04836-3 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........167a259279670fde1dcdc9b5c64d546c |
| قاعدة البيانات: | OpenAIRE |
Find this article in full text from Springer Verlag. | تدمد: | 14330768 14328488 |
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