Database Construction for Two-Dimensional Material-Substrate Interfaces

TL;DR

This paper introduces a computational framework using density functional theory to predict and select suitable substrates for the epitaxial growth of 2D materials, aiding experimental fabrication.

Contribution

It presents a novel method for predicting 2D material-substrate interfaces and constructs a database to guide experimental growth and stabilization.

Findings

Successfully predicted three experimental interface systems

Proposed multiple new interface configurations

Constructed an expanding database for material guidance

Abstract

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.