Janus MoXY (X/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics
Investigation reveals how elemental variation regulates photocatalytic performance in low-dimensional materials, indicating new material selection strategies.
Key Points
The aim is to investigate how elemental variation in MoXY monolayers affects their photocatalytic properties.
Employed first-principles calculations to analyze polarization effects
Conducted nonadiabatic molecular dynamics simulations to assess carrier dynamics
Examined band edge positions and reaction energy barriers
Considered the effects of temperature and electron–phonon coupling on carrier lifetime