Out-of-plane dipole-modulated photogenerated carrier separation and recombination at Janus-MoSSe/MoS<sub>2</sub> van der Waals heterostructure interfaces: an <i>ab initio</i> time-domain study
Xiang-Yue Liu, Huadong Zeng, Guangzhao Wang, Xinlu Cheng, Shengyuan A. Yang, Hong Zhang
Abstract
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.
Topics & Concepts
HeterojunctionExcitonDipolePhotoluminescenceElectric fieldJanusBilayerDensity functional theoryChemistryCondensed matter physicsvan der Waals forceMolecular physicsMaterials scienceOptoelectronicsChemical physicsPhysicsNanotechnologyComputational chemistryOrganic chemistryMoleculeBiochemistryMembraneQuantum mechanics2D Materials and ApplicationsPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin Films