Li-IonTransportMechanismsinSelenide-BasedSolid-StateElectrolytesinLithium-MetalBatteries:AStudyofLi8SeN2,Li7PSe6,andLi6PSe5X（X=Cl,Br,I）

<正>To achieve high-energy-density and safe lithium-metal batteries （LMBs）,solid-state electrolytes （SSEs） that exhibit fast Li-ion conductivity and good stability against lithium metal are of great importance. This study presents a systematic exploration of selenide-based materials as potential SSE candidates. Initially, Li8SeN2 and Li7PSe6 were selected from 25 ternary selenides based on their ability to form stable interfaces with lithium metal. Subsequently, their favorable electronic insulation and mechanical properties were verified. Furthermore, extensive theoretical investigations were conducted to elucidate the fundamental mechanisms underlying Liion migration in Li8SeN2, Li7PSe6, and derived Li6PSe5X （X=Cl, Br, I）.