Theoretical studies on structural and optical properties of PEO & NH4SCN based solid polymer electrolyte

Density Functional Theory (DFT) approaches is a very useful technique to evaluate the structural and electronic properties of the materials. Solid nano-composite polymer electrolytes based on poly (ethylene oxide) (PEO) and Ammonium Thiocyanate (NH4SCN) salt have been taken for study. The interaction between PEO and NH4SCN (electrolyte) in the subsequent step has been studied using DFT from the theoretical and computational calculations. The computational calculation of polymer electrolyte provides the electronic properties, stability, structural, vibrational properties of PEO, NH4SCN salt and composition of PEO with NH4SCN. Moreover, the frontier orbitals (HOMO- LOMO) configurations and energies were calculated for PEO, NH4SCN and the values are -4219.3446eV, -14918.3798 eV respectively. The interaction of PEO with NH4SCN shows the interaction energy is 0.1775 eV. Mulliken charge distribution and IR are also calculated.