Database Construction for Two-Dimensional Material-Substrate Interfaces
نویسندگان
چکیده
The interfacial structures and interactions of two-dimensional (2D) materials on solid substrates are fundamental importance for the fabrication application 2D materials. However, selection a suitable substrate to grow material, determination control material-substrate interface remain big challenge due large diversity possible configurations. Here, we propose computational framework select an appropriate epitaxial growth material predict orientations using density functional theory calculations performed all non-equivalent atomic satisfying symmetry constraints. approach was validated by correct prediction three experimentally reported systems with only given information two parent Several configurations also proposed based this approach. We therefore construct database that contains these has been continuously expanding. This serves as preliminary guidance stabilization new in experiments.
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ژورنال
عنوان ژورنال: Chinese Physics Letters
سال: 2021
ISSN: ['0256-307X', '1741-3540']
DOI: https://doi.org/10.1088/0256-307x/38/6/066801