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

Janus materials possess a unique array of properties such as finite out-of-plane dipole moments, Rashba effect, strongly bound excitons, and strong interaction with light making these 2D materials 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. For example, placing 2D-MoS₂ on a sapphire substrate reduces the mobility of the carriers by more than an order of magnitude. Using our workflow package 2dSynth, we compute the energetic stability, electronic properties, and charge transfer for ~50 MXY Janus materials on 50 elemental, cubic phase, metallic substrate materials using van der Waals-corrected density functional theory. Furthermore, we use machine learning models to identify structure-property correlations at the 2D Janus-substrate heterostructure interface.