Abstract
First principle calculations based on density functional theory is performed to analyze cation (Ag+) conductivity in polyethylene oxide (PEO) based systems. The relaxed polymer structures are simulated, bond lengths and the charge density distributions around interacting atoms provides the strong bonding nature between higher electro-negative oxygen and silver atoms. Projected density of states and density of states explain s-p hybridization between orbitals, to increase in cation concentration in polymer systems, to reduce in the forbidden energy gap and to increase the ionic conductivity due to gradual increase the number of dispersing AgI molecules in polymer systems.
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