First principle study of Li<italic>X</italic>S<sub>2</sub> (<italic>X</italic> = Ga, In) as cathode materials for Li ion batteries

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

Rao Feng-Ya¹, Ning Fang-Hua¹, Jiang Li-Wei¹, Zeng Xiang-Ming², Wu Mu-Sheng¹, Xu Bo¹, Ouyang Chu-Ying^{1, †,}

Energy profiles for Li ion migration along the two independent pathways in (a) LiInS₂-path-I, (b) LiInS₂-path-II, (c) LiGaS₂-path-I, and (d) LiGaS₂-path-II. The optimized pathways are also presented schematically in the insets with ball and stick models. The large spheres (brown), middle spheres (yellow), and small spheres (purples) represent In, S, and Li atoms, respectively. The Li pathways are given by green spheres (intermediate states) and red (initial and final states) spheres.