High-throughput Identification of Stable 2D Janus-Bulk Material Heterostructures

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 from piezoelectric devices to multi-layer 2D heterostructures. 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. The

properties of Janus materials are prone to alter due to interfacial interactions in a heterostructure. Furthermore, the properties of 2D materials can be

dramatically altered by placing them on substrates. 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 substrate materials using van der Waals-corrected

density functional theory. Furthermore, we unravel the structure-property correlations at the 2D Janus-substrate heterostructure interface using machine learning

models.