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. To date there are over 1,000 theoretically predicted 2D materials. Only 55 2D materials have been experimentally synthesized. Computational methods such as density functional theory can be used to determine the suitable substrates to synthesize 2D materials. Using various 2D materials databases and van der Waals corrected density functional theory we investigate the suitability of 12 substrates to stabilize 2D growth. For materials which meet the criteria for suitable substrate-assisted synthesis methods such as chemical vapor deposition or mechanical exfoliation, the density of states is computed to characterize the electronic properties of these materials for device applications.