Publication date: Aug 19, 2024
Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite their widespread use in combination with substrates in practical applications, including the fabrication process and final device assembly, computational studies often neglect the effects of substrate interactions for simplicity. In this record, we provide the results of the computational study of the stable 2D molybdenum-sulfur (Mo-S) structures on a c-cut sapphire (Al₂O₃). In particular, we provide the results of the evolutionary search in the Mo-S / Al₂O₃ (0001) system, the machine learning interatomic potential (MLIP) used for local relaxation of the systems during the evolutionary search together with its training set, post-processing data on electronic and phonon band structures of the stable 2D Mo-S structures, and the predicted stability patterns from the perspective of CVD synthesis.
No Explore or Discover sections associated with this archive record.
File name | Size | Description |
---|---|---|
vasp.zip
MD5md5:f6bab99c8ad3cb45e34103273f7d08e8
|
832 Bytes | A zipped folder with the VASP INCAR files used for training the MLIP and re-evaluating the stable structures from the evolutionary search |
uspex.zip
MD5md5:304087ce3b132104a6cad1ef08d393ad
|
1.9 KiB | A zipped folder with the USPEX input files used for evolutionary search for stable structures in the 2D Mo-S/Al2O3 system |
mlip.zip
MD5md5:2e5f42c28cccc601334b687fa55bc34a
|
50.4 MiB | A zipped folder with the trained MTP potential and the training dataset with 3 different classes of systems used for training the MLIP within the ASCT approach. |
lammps.zip
MD5md5:40af97ea49bd54cdcbf050ba7322fff0
|
1.4 KiB | A zipped folder with the input files for the LAMMPS code, that were used for local relaxation of 2D Mo-S structures during the evolutionary search |
notebooks.zip
MD5md5:960c2f36cef8de8ef9f29360e2f3d004
|
26.2 MiB | A zipped folder with Jupyter Notebooks and raw calculations data used for making the raw figures in the original paper |
structures.zip
MD5md5:d9d0bc6dc1494030709fc6239b7f1829
|
6.8 MiB | A zipped folder containing the results of the evolutionary search stored as a list of files in the extended XYZ format. |
README.md
MD5md5:88f0ae7753e78baa7a7c3c9e827b27de
|
5.5 KiB | A README file containing a description of the data record |
2024.124 (version v1) [This version] | Aug 19, 2024 | DOI10.24435/materialscloud:8q-a1 |