The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI).

In our work, the ab-initio methods based on density functional theory (DFT) formalism are used to investigate the effect of nitrogen-rich ionic liquid (EMIMDCA; 1-ethyl-3-methylimidazolium dicyanamide) on the electronic structure of SPE (solid polymer electrolyte) (PEO-LiTFSI) electrolyte with B3LYP method and LANL2DZ basis set. The differences in energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), i.e.