Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12
Using first-principles simulations, we predict a high-performance solid electrolyte with composition Na10GeP2S12 for use in sodium–sulfur (Na–S) batteries. The thermodynamic stability of its structure is established through determination of decomposition reaction energies and phonons, while Na-ionic conductivity is obtained using ab initio molecular dynamics at elevated temperatures.
Bandgap engineering of polymer electrolytes: A simulation based study
The aim is to study how the bandgap can be varied with different functional groups added to the polymer. The calculations are initially compared with the corresponding experimental values for various sulfone compounds.The method is further extended to PEO functionalized with groups like OH, COOH, NH2,NP and(CH3)3Si to study how the bandgap can be engineered by varying the chemistry of the material.The aim is to study how the bandgap can be varied with different functional groups added to the polymer.