Database Construction for Two-Dimensional Material-Substrate InterfacesSupported by the National Key R&D program of China (Grant Nos. 2019YFA0308500, 2020YFA0308800, and 2016YFA0202300), the National Natural Science Foundation of China (Grant Nos. 51922011, 61888102, and 11974045), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant Nos. XDB30000000 and XDB28000000), Beijing Institute of Technology Research Fund Program for Young Scholars, and the

Abstract

Interfacial structures and interactions of two-dimensional (2D) materials on solid substrates are of fundamental importance for fabrications and applications of 2D materials. However, selection of a suitable solid substrate to grow a 2D material, determination and control of 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 is 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.