Multi-ion defect model for space-charge layer formation at LiPON/Li x V 2 O 5 electrochemical interfaces (opens in new tab)

Space-charge layers (SCLs) at heterogeneous interfaces generate electrostatic potential drops that can enhance or impede ionic and electronic transport near the interface. In solid-state Li-ion batteries, previous models typically only consider Li-ions as the mobile defect, even though cations, anions, and electrons can all participate in SCL formation. Here, we introduce a general first-principles defect-based framework to quantify these multi-species contributions and apply it to LiPON/LixV...