BANDGAP ENGINEERING OF FUNCTIONALIZED POLYETHYLENE OXIDE (PEO) ELECTROLYTE
Electrolytes enable conduction of ions in a battery across the electrodes. One of the most important properties of an electrolyte material is its electrochemical window, which determines overall safety of the battery. Electrochemical window (also known as HOMO LUMO gap or bandgap) is calculated in the present work for polyethylene oxide (PEO) with different chemistries using a combination of Hartree-Fock and density functional theory (DFT) techniques. The aim is to study how the bandgap can be varied with different functional groups added to the polymer.