Database Construction for Two-Dimensional Material-Substrate Interfaces

The interfacial structures and interactions of two-dimensional (2D) materials on solid substrates are of fundamental importance for the fabrication and application of 2D materials. However, selection of a suitable solid substrate to grow 2D material, determination and control of the 2D material-substrate interface remain a big challenge due to the large diversity of possible configurations. Here, we propose a computational framework to select an appropriate substrate for epitaxial growth of 2D material and to predict possible 2D material-substrate interface structures and orientations using density functional theory calculations performed for all non-equivalent atomic structures satisfying the symmetry constraints. The approach was validated by the correct prediction of three experimentally reported 2D material-substrate interface systems with only the given information of two parent materials. Several possible interface configurations are also proposed based on this approach. We therefore construct a database that contains these interface systems and has been continuously expanding. This database serves as preliminary guidance for epitaxial growth and stabilization of new materials in experiments.