Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes

Abstract The PEO 3 :LiCF 3 SO 3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the preparation conditions, both the PEO 3 :LiCF 3 SO 3 crystalline complex and the PEO 3 :LiCF 3 SO 3 amorphous phase can be formed. However, previous theoretical investigations focused on the short chain amorphous PEO 3 :LiCF 3 SO 3 system. We report ab initio density-functional-theory calculations of crystalline PEO 3 :LiCF 3 SO 3 . The calculated results about the bonding configuration, electronic structures, and conductivity properties are in good agreement with the experimental measurements.