Static promise versus dynamic reality in a Z -scheme photocatalyst: nonadiabatic dynamics reveal a charge-separation bottleneck in MoSi 2 P 4 /WTe 2

Key Points

• This research aims to understand the interfacial carrier dynamics that limit the efficiency of Z-scheme photocatalysts.
• Analyzed the charge-separation dynamics in MoSi2P4/WTe2 heterostructures
• Utilized nonadiabatic dynamics simulations to assess interfacial interactions
• Examined the relationship between static promise and dynamic reality in photocatalytic performance.
• Identified a significant charge-separation bottleneck impeding efficiency
• Demonstrated complex carrier dynamics at the MoSi2P4/WTe2 interface
• Explained how nonadiabatic effects influence charge transfer processes.