Substrate-aware computational design of two-dimensional materials

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1457, 
    "_oai": {
      "id": "oai:materialscloud.org:2308"
    }, 
    "description": "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. \nIn this record, we provide the results of the computational study of the stable 2D molybdenum-sulfur (Mo-S) structures on a c-cut sapphire (Al\u2082O\u2083). In particular, we provide the results of the evolutionary search in the Mo-S / Al\u2082O\u2083 (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.", 
    "mcid": "2024.124", 
    "id": "2308", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "A. Mazitov, I. Kruglov, A. V. Yanilkin, A. V. Arsenin, V. S. Volkov, D. G. Kvashnin, A. R. Oganov, K. S. Novoselov, arXiv:2408.08663 (2024)", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2408.08663", 
        "comment": "Main paper in which the method is described and within which the data is generated", 
        "doi": "https://doi.org/10.48550/arXiv.2408.08663"
      }
    ], 
    "doi": "10.24435/materialscloud:8q-a1", 
    "keywords": [
      "2D materials", 
      "machine learning", 
      "crystal structure prediction"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Moscow Center for Advanced Studies, Kulakova str. 20, Moscow, 123592, Russian Federation"
        ], 
        "familyname": "Mazitov", 
        "email": "arslan.mazitov@phystech.edu", 
        "givennames": "Arslan"
      }, 
      {
        "affiliations": [
          "Moscow Center for Advanced Studies, Kulakova str. 20, Moscow, 123592, Russian Federation", 
          "Emerging Technologies Research Center, XPANCEO, Internet City, Emmay Tower, Dubai, United Arab Emirates"
        ], 
        "familyname": "Kruglov", 
        "givennames": "Ivan"
      }, 
      {
        "affiliations": [
          "Moscow Center for Advanced Studies, Kulakova str. 20, Moscow, 123592, Russian Federation"
        ], 
        "familyname": "Yanilkin", 
        "givennames": "Alexey V."
      }, 
      {
        "affiliations": [
          "Moscow Center for Advanced Studies, Kulakova str. 20, Moscow, 123592, Russian Federation", 
          "Emerging Technologies Research Center, XPANCEO, Internet City, Emmay Tower, Dubai, United Arab Emirates", 
          "Laboratory of Advanced Functional Materials, Yerevan State University, Yerevan, 0025 Armenia"
        ], 
        "familyname": "Arsenin", 
        "givennames": "Aleksey V."
      }, 
      {
        "affiliations": [
          "Emerging Technologies Research Center, XPANCEO, Internet City, Emmay Tower, Dubai, United Arab Emirates", 
          "Laboratory of Advanced Functional Materials, Yerevan State University, Yerevan, 0025 Armenia"
        ], 
        "familyname": "Volkov", 
        "givennames": "Valentyn S."
      }, 
      {
        "affiliations": [
          "Emanuel Institute of Biochemical Physics, Kosigina st. 4 Moscow, 119334, Russian Federation"
        ], 
        "familyname": "Kvashnin", 
        "givennames": "Dmitry G."
      }, 
      {
        "affiliations": [
          "Materials Discovery Laboratory, Skolkovo Institute of Science and Technology (Skoltech), Bolshoy Boulevard 30, bld. 1, Moscow, 121205, Russian Federation"
        ], 
        "familyname": "Oganov", 
        "givennames": "Artem R."
      }, 
      {
        "affiliations": [
          "National Graphene Institute (NGI), University of Manchester, Manchester, M13 9PL, UK", 
          "Department of Materials Science and Engineering, National University of Singapore, Singapore, 03-09 EA, Singapore", 
          "Institute for Functional Intelligent Materials, National University of Singapore, Singapore, 117544, Singapore"
        ], 
        "familyname": "Novoselov", 
        "givennames": "Kostya S."
      }
    ], 
    "conceptrecid": "2307", 
    "version": 1, 
    "publication_date": "Aug 19, 2024, 14:39:15", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 832, 
        "checksum": "md5:f6bab99c8ad3cb45e34103273f7d08e8", 
        "description": "A zipped folder with the VASP INCAR files used for training the MLIP and re-evaluating the stable structures from the evolutionary search", 
        "key": "vasp.zip"
      }, 
      {
        "size": 1983, 
        "checksum": "md5:304087ce3b132104a6cad1ef08d393ad", 
        "description": "A zipped folder with the USPEX input files used for evolutionary search for stable structures in the 2D Mo-S/Al2O3 system", 
        "key": "uspex.zip"
      }, 
      {
        "size": 52849763, 
        "checksum": "md5:2e5f42c28cccc601334b687fa55bc34a", 
        "description": "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.", 
        "key": "mlip.zip"
      }, 
      {
        "size": 1383, 
        "checksum": "md5:40af97ea49bd54cdcbf050ba7322fff0", 
        "description": "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", 
        "key": "lammps.zip"
      }, 
      {
        "size": 27441053, 
        "checksum": "md5:960c2f36cef8de8ef9f29360e2f3d004", 
        "description": "A zipped folder with Jupyter Notebooks and raw calculations data used for making the raw figures in the original paper", 
        "key": "notebooks.zip"
      }, 
      {
        "size": 7085933, 
        "checksum": "md5:d9d0bc6dc1494030709fc6239b7f1829", 
        "description": "A zipped folder containing the results of the evolutionary search stored as a list of files in the extended XYZ format.", 
        "key": "structures.zip"
      }, 
      {
        "size": 5670, 
        "checksum": "md5:88f0ae7753e78baa7a7c3c9e827b27de", 
        "description": "A README file containing a description of the data record", 
        "key": "README.md"
      }
    ], 
    "title": "Substrate-aware computational design of two-dimensional materials"
  }, 
  "id": "2308", 
  "updated": "2024-08-19T12:39:15.723136+00:00", 
  "created": "2024-08-16T13:04:29.141115+00:00", 
  "revision": 6
}