Ab initio studies on n-type and p-type Li4Ti5O12 |
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Authors: | Zhong Zhi-Yong Nie Zheng-Xin Du Yan-Lan Ouyang Chu-Ying Shi Si-Qi and Lei Min-Sheng |
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Institution: | Department of Physics, Center for Optoelectronics
Materials and Devices, Zhejiang Sci-Tech University, Hangzhou
310018, China; Department of Physics, Jiangxi Normal University, Nanchang 330027, China |
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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. |
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Keywords: | lithium ion batteries Li_4Ti_5O_12 anode intercalation potential spinel
structure |
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