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arXiv · 2106.07987

Database Construction for Two-Dimensional Material-Substrate Interfaces

Xian-Li Zhang·Jinbo Pan·Xin Jin·Yan-Fang Zhang·Jia-Tao Sun·Yu-Yang Zhang·Shixuan Du
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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.

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Xian-Li Zhang, Jinbo Pan, Xin Jin, Yan-Fang Zhang, Jia-Tao Sun, Yu-Yang Zhang, Shixuan Du. 2021-06-15. Database Construction for Two-Dimensional Material-Substrate Interfaces. https://doi.org/10.1088/0256-307x%2F38%2F6%2F066801

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