[SY-D6] Novel two-dimensional materials: Materials discovery, data provenance, and workflow reproducibility.
Invited
Two-dimensional materials have seen in the past decade very dedicated experimental and theoretical efforts in the quest for novel physics and functionalities. Here, we systematically explore with first-principles calculations known inorganic materials, to identify those that could be exfoliated into two-dimensional layers. We start by curating experimental materials databases, collecting reliable data for 110,000 unique compounds. Then, we identify those that appear layered according to simple geometric and bonding criteria, and launch high-throughput calculations - based on van-der-Waals density-functional theory and 2D density-functional perturbation theory - to characterize binding energies, stability, and properties. Remarkably, we find close to 2000 inorganic compounds that could be exfoliated into novel two-dimensional materials, and recover in the process the known ones - from graphene to transition-metal dichalcogenides to boron nitride and black phosphorus. I’ll provide a perspective on the promising properties we are uncovering - topological, electrical, magnetic, chemical - while highlighting the need for scalable approaches to data and calculations, able to persist and query the full provenance of the data and ensure reproducibility of the calculations’ workflows.