Figure 1.

The band structure of a) ZnSe and b) CoSe–ZnSe. The density of states of c) ZnSe and d) CoSe–ZnSe. e) Calculated adsorption energy of sulfur species with ZnSe and CoSe–ZnSe heterointerface. f) Relative free energy for the reduction S₈ to Li₂S on the ZnSe and CoSe–ZnSe heterointerface (insets: the optimized adsorption structures of sulfur species on ZnSe and CoSe–ZnSe substrate). Energy profiles of the decomposition barriers of Li₂S and lithium ion diffusion on the g) ZnSe and h) CoSe–ZnSe heterointerface (insets: the corresponding decomposition of Li₂S and lithium ion diffusion pathways for ZnSe and CoSe–ZnSe).