First principle study of LiXS2 (X = Ga, In) as cathode materials for Li ion batteries

doi:10.1088/1674-1056/25/2/028202

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 28202-028202.doi: 10.1088/1674-1056/25/2/028202

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries

Feng-Ya Rao(饶凤雅), Fang-Hua Ning(宁芳华), Li-Wei Jiang(蒋礼威), Xiang-Ming Zeng(曾祥明), Mu-Sheng Wu(吴木生), Bo Xu(徐波), Chu-Ying Ouyang(欧阳楚英)

1. Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang 330022, China;
2. School of New Energy Science and Engineering, Xinyu University, Xinyu 338004, China

收稿日期:2015-08-02 修回日期:2015-11-12 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: Chu-Ying Ouyang E-mail:cyouyang@jxnu.edu.cn
基金资助:
Project supported by the National High Technology and Development Key Program, China (Grant No. 2015AA034201), the National Natural Science Foundation of China (Grant Nos. 11234013 and 11264014), the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20133ACB21010, 20142BAB212002, and 20132BAB212005), and the Foundation of Jiangxi Provincial Education Committee, China (Grant Nos. GJJ14254 and KJLD14024).

First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries

Feng-Ya Rao(饶凤雅)¹, Fang-Hua Ning(宁芳华)¹, Li-Wei Jiang(蒋礼威)¹, Xiang-Ming Zeng(曾祥明)², Mu-Sheng Wu(吴木生)¹, Bo Xu(徐波)¹, Chu-Ying Ouyang(欧阳楚英)¹

1. Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang 330022, China;
2. School of New Energy Science and Engineering, Xinyu University, Xinyu 338004, China

Received:2015-08-02 Revised:2015-11-12 Online:2016-02-05 Published:2016-02-05
Contact: Chu-Ying Ouyang E-mail:cyouyang@jxnu.edu.cn
Supported by:
Project supported by the National High Technology and Development Key Program, China (Grant No. 2015AA034201), the National Natural Science Foundation of China (Grant Nos. 11234013 and 11264014), the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20133ACB21010, 20142BAB212002, and 20132BAB212005), and the Foundation of Jiangxi Provincial Education Committee, China (Grant Nos. GJJ14254 and KJLD14024).

摘要/Abstract

摘要： From first principle calculations, we demonstrate that LiXS₂ (X = Ga, In) compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS₂ lattice with relatively small volume change and the XS₄ tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS₂ (LiInS₂) cathode are 190.4 (144.2) mAh/g and 3.50 V (3.53 V). The electronic structures of the LiXS₂ are insulating with band gaps of 2.88 eV and 1.99 eV for X= Ga and In, respectively. However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS₂ compounds should be good during cycling. Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS₂ compounds can be as good as those in the currently widely used electrode materials.

关键词: lithium batteries, sulfide electrolyte, cathode materials, first principle calculations

Abstract: From first principle calculations, we demonstrate that LiXS₂ (X = Ga, In) compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS₂ lattice with relatively small volume change and the XS₄ tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS₂ (LiInS₂) cathode are 190.4 (144.2) mAh/g and 3.50 V (3.53 V). The electronic structures of the LiXS₂ are insulating with band gaps of 2.88 eV and 1.99 eV for X= Ga and In, respectively. However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS₂ compounds should be good during cycling. Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS₂ compounds can be as good as those in the currently widely used electrode materials.

Key words: lithium batteries, sulfide electrolyte, cathode materials, first principle calculations

中图分类号: (Lithium-ion batteries)

82.47.Aa

66.10.Ed (Ionic conduction) 71.23.-k (Electronic structure of disordered solids)

饶凤雅, 宁芳华, 蒋礼威, 曾祥明, 吴木生, 徐波, 欧阳楚英. First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries[J]. 中国物理B, 2016, 25(2): 28202-028202.

Feng-Ya Rao(饶凤雅), Fang-Hua Ning(宁芳华), Li-Wei Jiang(蒋礼威), Xiang-Ming Zeng(曾祥明), Mu-Sheng Wu(吴木生), Bo Xu(徐波), Chu-Ying Ouyang(欧阳楚英). First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries[J]. Chin. Phys. B, 2016, 25(2): 28202-028202.

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First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries

First principle study of LiXS₂ (X = Ga, In) as cathode materials for Li ion batteries

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