Out-of-plane dipole-modulated photogenerated carrier separation and recombination at Janus-MoSSe/MoS 2 van der Waals heterostructure interfaces: an ab initio time-domain study

heterostructures exhibit superior photocatalytic activity, reflecting the ultrafast photocarrier separation triggered by the built-in electric field, suppressed carrier recombination, high solar-to-hydrogen conversion efficiency and the strong absorption coefficient expanding from visible-light to near-infrared-light. The above atomistic and time-domain findings reveal the intrinsic dipole as an effective freedom to regulate the nonadiabatic photocarrier dynamics in Janus-based 2D heterostructures for efficient energy harvesting and optoelectronic applications.