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

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

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.

Keywords: lithium batteries sulfide electrolyte cathode materials first principle calculations

Received: 02 August 2015
Revised: 12 November 2015
Accepted manuscript online:

PACS:	82.47.Aa	(Lithium-ion batteries)
	66.10.Ed	(Ionic conduction)
	71.23.-k	(Electronic structure of disordered solids)

Fund: 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).

Corresponding Authors: Chu-Ying Ouyang
E-mail: cyouyang@jxnu.edu.cn

Cite this article:

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 2016 Chin. Phys. B 25 028202

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

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