中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2492-2497.doi: 10.1088/1674-1056/18/6/062

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Ab initio studies on n-type and p-type Li4Ti5O12

施思齐1, 钟志勇2, 聂正新2, 杜燕兰2, 欧阳楚英2, 雷敏生2   

  1. (1)Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China; (2)Department of Physics, Jiangxi Normal University, Nanchang 330027, China
  • 收稿日期:2008-12-09 修回日期:2008-12-31 出版日期:2009-06-20 发布日期:2009-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10604023 and 50802089), Science Foundation of Department of Education of Jiangxi Province (Grant No 2007-121). Siqi Shi is also supported by Qianjiang Talent Project (Grant No 2007R10028) and Natural Science Foundation of Zhejiang Province (Grant No Y407188).

Ab initio studies on n-type and p-type Li4Ti5O12

Zhong Zhi-Yong(钟志勇)a), Nie Zheng-Xin(聂正新)a), Du Yan-Lan(杜燕兰)a), Ouyang Chu-Ying(欧阳楚英)a)†, Shi Si-Qi(施思齐)b)‡, and Lei Min-Sheng(雷敏生)a)   

  1. a Department of Physics, Jiangxi Normal University, Nanchang 330027, China; b Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China
  • Received:2008-12-09 Revised:2008-12-31 Online:2009-06-20 Published:2009-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10604023 and 50802089), Science Foundation of Department of Education of Jiangxi Province (Grant No 2007-121). Siqi Shi is also supported by Qianjiang Talent Project (Grant No 2007R10028) and Natural Science Foundation of Zhejiang Province (Grant No Y407188).

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摘要： This paper studies the structure and electronic properties of Li4Ti5O12, as anode material for lithium ion batteries, from first principles calculations. The results suggest that there are two kinds of unit cell of Li4Ti5O12: n-type and p-type. The two unit cells have different structures and electronic properties: the n-type with two 16d site Li ions is metallic by electron, while the p-type with three 16d Li ions is metallic by hole. However, the Li4Ti5O12 is an insulator. It is very interesting that one n-type cell and two p-type cells constitute one Li4Ti5O12 supercell which is insulating. The results show that the intercalation potential obtained with a p-type unit cell with one additional electron is quite close to the experimental value of 1.5~V.

关键词: lithium ion batteries, Li_4Ti_5O_12 anode, intercalation potential, spinel structure

Abstract: This paper studies the structure and electronic properties of Li4Ti5O12, as anode material for lithium ion batteries, from first principles calculations. The results suggest that there are two kinds of unit cell of Li4Ti5O12: n-type and p-type. The two unit cells have different structures and electronic properties: the n-type with two 16d site Li ions is metallic by electron, while the p-type with three 16d Li ions is metallic by hole. However, the Li4Ti5O12 is an insulator. It is very interesting that one n-type cell and two p-type cells constitute one Li4Ti5O12 supercell which is insulating. The results show that the intercalation potential obtained with a p-type unit cell with one additional electron is quite close to the experimental value of 1.5~V.

Key words: lithium ion batteries, Li4Ti5O12 anode, intercalation potential, spinel structure

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.66.Fn (Inorganic compounds) 71.20.Ps (Other inorganic compounds) 82.47.Aa (Lithium-ion batteries)