Combinatorial chemistry has been successfully used for several years, initially in pharmaceuticals and biotechnology, but more recently in materials science . A theoretical, combinatorial investigation of 2D heterostructures appeared this week on the arXiv, exploring the design space of pairs of monolayer materials from Group IV, III-V, V, and transition metal di- and tri-chalcogenides . Similarly to the investigations I recommended last August , the present study relies on density functional theory calculations, but with the difference of exploring heterostructure junctions.
 for example, I Takeuchi et al., “Combinatorial materials synthesis”, Materials Today, Oct 2015, 18-26, doi:10.1016/S1369-7021(05)71121-4
 V Özçelik et al., “Band Alignment of 2D Semiconductors for Designing Heterostructures with Momentum Space Matching”, arXiv:1603.02619
 “Computational 2D Materials Database“