Computational Synthesis of 2D Materials: A High-Throughput Approach to Materials Design

The emergence of two-dimensional materials opened up many potential avenues for novel device applications such as nanoelectronics, topological insulators, field-effect transistors, microwave and terahertz photonics, and many more. Of the more than 1,000 theoretically predicted 2D materials, only 55 2D materials have been experimentally synthesized. Our database contains energetic and structural properties for 2D heterostructures, computed using van der Waals corrected density functional theory, highlighting suitable substrates from which to synthesize 2D materials. For heterostructures that meet certain stability criteria, the density of states is computed to characterize the electronic properties of these materials for device applications.