Effect of C doping on the structural and electronic properties of LiFePO4: A first-principles investigation

doi:10.1088/1674-1056/21/9/097401

中国物理B ›› 2012, Vol. 21 ›› Issue (9): 97401-097401.doi: 10.1088/1674-1056/21/9/097401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation

许桂贵^{a b}, 吴景^a, 陈志高^b, 林应斌^b, 黄志高^b

a Concord University College Fujian Normal University, Fuzhou 350108, China;
b College of Physics and Energy, Fujian Normal University, Fuzhou 350108, China

收稿日期:2012-02-10 修回日期:2012-04-21 出版日期:2012-08-01 发布日期:2012-08-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074039 and 11004032) and the National Basic Research Program of China (Grant No. 2011CBA00200).

Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation

Xu Gui-Gui (许桂贵)^{a b}, Wu Jing (吴景)^a, Chen Zhi-Gao (陈志高)^b, Lin Ying-Bin (林应斌)^b, Huang Zhi-Gao (黄志高)^b

a Concord University College Fujian Normal University, Fuzhou 350108, China;
b College of Physics and Energy, Fujian Normal University, Fuzhou 350108, China

Received:2012-02-10 Revised:2012-04-21 Online:2012-08-01 Published:2012-08-01
Contact: Huang Zhi-Gao E-mail:zghuang@fjnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074039 and 11004032) and the National Basic Research Program of China (Grant No. 2011CBA00200).

摘要/Abstract

摘要： Using first-principles calculations within the generalized gradient approximation (GGA) +U framework, we investigate the effect of C doping on the structural and electronic properties of LiFePO₄. The calculated formation energies indicate that C doped at O sites is energetically favored, and C dopants prefer to occupy O₃ sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electronic conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe³⁺, and it will be helpful to the hopping of electrons.

关键词: LiFePO₄, C doping, electronic structure, first-principles calculations

Abstract: Using first-principles calculations within the generalized gradient approximation (GGA) +U framework, we investigate the effect of C doping on the structural and electronic properties of LiFePO₄. The calculated formation energies indicate that C doped at O sites is energetically favored, and C dopants prefer to occupy O₃ sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electronic conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe³⁺, and it will be helpful to the hopping of electrons.

Key words: LiFePO₄, C doping, electronic structure, first-principles calculations

中图分类号: (Effects of crystal defects, doping and substitution)

74.62.Dh

72.20.-i (Conductivity phenomena in semiconductors and insulators) 71.20.-b (Electron density of states and band structure of crystalline solids) 61.72.-y (Defects and impurities in crystals; microstructure)

许桂贵, 吴景, 陈志高, 林应斌, 黄志高. Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation[J]. 中国物理B, 2012, 21(9): 97401-097401.

Xu Gui-Gui (许桂贵), Wu Jing (吴景), Chen Zhi-Gao (陈志高), Lin Ying-Bin (林应斌), Huang Zhi-Gao (黄志高). Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation[J]. Chin. Phys. B, 2012, 21(9): 97401-097401.

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Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation

Effect of C doping on the structural and electronic properties of LiFePO₄: A first-principles investigation

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