| Abstract Scope |
Two-dimensional (2D) Janus materials possess unique properties such as finite out-of-plane dipole moments, Rashba effect, strongly bound excitons, and strong interaction with light, making them ideal for a wide range of applications. Janus MXY materials are 2D materials where a metal atomic layer M is sandwiched between layers X and Y of two different chalcogen, halogen, or pnictogen atoms. By constructing heterostructures with these materials on the surface of bulk materials, the properties of 2D Janus materials can be dramatically altered. Using our ab-initio workflow package, Hetero2D, we compute the energetic stability, electronic properties, and charge transfer for ~50 Janus materials on 50 elemental, cubic phase, and metallic bulk materials using van der Waals-corrected density functional theory. We unravel the structure-property correlations at the 2D Janus-bulk heterostructure interfaces using machine learning models. Furthermore, we explore the possibility of utilizing these Janus-bulk material heterostructures for photocatalytic water-splitting reactions. |