Ab initio calculations of the atomic and electronic structure of crystalline PEO$_{3}$:LiCF$_{3}$SO$_{3}$ electrolytes

With the advent of high conductivity polymer batteries, a great deal of research interest has been generated in the study of PEO:LiCF$_{3}$SO$_{3}$ polymer electrolyte, because of its enhanced stability at the lithium/polymer interface. Experimental studies have concluded that both the PEO$_{3}$:LiCF$_{3}$SO$_{3}$ crystalline complex and the PEO$_{3}$:LiCF$_{3}$SO$_{3}$ amorphous phase are both present when PEO/Li ratio is greater than 3. However, most theoretical investigations to date are concerned about the short chain amorphous PEO:LiCF$_{3}$SO$_{3}$ system. We report first-principles-density-functional-theory calculations of crystalline PEO$_{3}$:LiCF$_{3}$SO$_{3}$. In particular, we provide the atomic-scale characteristics and electronic structures. The calculated results about the bonding configuration, electronic structures, and conductivity properties are in good agreement with the experimental measurements.