Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning

Kamal Choudhary, Kevin F Garrity, Steven T. Hartman +2

We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density funct…