Citation: Xu Chenghao, Wang Li, He Xiangming, Shang Yuming. First-Principles Calculations of Electronic Structure of LiFePO₄ with Vacancy and Impurity[J]. Chemistry, ;2016, 79(5): 412-417. shu

First-Principles Calculations of Electronic Structure of LiFePO₄ with Vacancy and Impurity

Xu Chenghao ¹ ,
Wang Li ^1,2 ,
He Xiangming ^1,3,, ,
Shang Yuming ^1,3

1.
1. Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084;
2.
2. State Key Laboratory of Automotive Safety and Energy, Tsinghua University, Beijing 100084;
3.
3. Huadong Institute of Lithium Ion Battery, Zhangjiagang 215600

Corresponding author: He Xiangming,
Received Date: 14 July 2015
Available Online: 13 November 2015
Fund Project:

The electronic structures of LiFePO₄ crystal with various vacancy defects and anion doping were studied by the first-principles method based on DFT. To providing theoretical basis for the studies of LiFePO₄ modification experiments, the effects of defects on the electrochemical performance were illustrated by the analysis of the band structure, the density of states and the population distribution. The results showed that Li, Fe and O-site vacancy defects almost have no effect on the band structure of LiFePO₄, no new conduction band appears in the band gap though the forbidden band width decreases, and the rise in total energy indicates the instability of structure; P-site vacancy defects introduce two new conduction bands in the band gap, the decrease in forbidden band width is obviously in favor of the electronic conductivity, the increased total energy results in the instability of structure, however, it may be work to get high performance LiFePO₄, due to the small amount of impurity phase produced during annealing; F-doping defects show significant effect on the band structure of LiFePO₄ which makes the transform from n-type semiconductor into p-type semiconductor, indicating of tremendous improvement in the electronic conductivity. Besides, the improvement in the stability of structure can also be deduced according to the declined total energy.
- LiFePO₄,
- Molecular simulation,
- Electrochemistry,
- Nanomaterials,
- Defects,
- Band structure,
- Density of states,
- Population distribution
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First-Principles Calculations of Electronic Structure of LiFePO4 with Vacancy and Impurity

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通讯作者: 陈斌, bchen63@163.com

First-Principles Calculations of Electronic Structure of LiFePO₄ with Vacancy and Impurity