Electronic structure calculations of twisted multi-layer graphene superlattices

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Electronic structure calculations of twisted multi-layer graphene superlattices", 
    "keywords": [
      "Graphene", 
      "2D layered materials", 
      "High-throughput calculations", 
      "Tight binding band structures", 
      "Machine learning", 
      "Twistronics", 
      "Quantum devices"
    ], 
    "description": "Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and studied, a systematic investigation of the properties of arbitrarily layered graphene assemblies is still lacking. We introduce theoretical concepts and methods for the processing of materials information, and as a case study, apply them to investigate the electronic structure of multi-layer graphene-based assemblies in a high-throughput fashion. We provide a critical discussion of patterns and trends in tight binding band structures and we identify specific layered assemblies using low-dispersion electronic bands as indicators of potentially interesting physics like strongly correlated behavior. A combination of data-driven models for visualization and prediction is used to intelligently explore the materials space. This work more generally aims to increase confidence in the combined use of physics-based and data-driven modeling for the systematic refinement of knowledge about 2D layered materials, with implications for the development of novel quantum devices. ", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "", 
        "type": "Journal reference", 
        "citation": "G. A. Tritsaris, S. Carr, Z. Zhu, Y. Xie, S. B. Torrisi, J. Tang, M. Mattheakis, D. Larson, E. Kaxiras, 2D Mater. 7, 035028 (2020)", 
        "comment": "", 
        "doi": "10.1088/2053-1583/ab8f62"
      }, 
      {
        "url": "https://arxiv.org/abs/2001.11633", 
        "type": "Preprint", 
        "citation": "G. A. Tritsaris, S. Carr, Z. Zhu, Y. Xie, S. B. Torrisi, J. Tang, M. Mattheakis, D. Larson, E. Kaxiras, arXiv:2001.11633 (2020)", 
        "comment": "", 
        "doi": ""
      }, 
      {
        "url": "", 
        "type": "Journal reference", 
        "citation": "G. A. Tritsaris, Y. Xie, A. M. Rush, S. Carr, M. Mattheakis, and E. Kaxiras, J. Chem. Inf. Model. (2020)", 
        "comment": "Paper in which a materials notation for 2D layered assemblies is described.", 
        "doi": "10.1021/acs.jcim.0c00630"
      }, 
      {
        "url": "http://twistronics.tritsaris.eu", 
        "comment": "Interactive visualization of tight binding band structures of twisted multi-layer graphene superlattices.", 
        "citation": "G. A. Tritsaris, Twistronics on demand. http://twistronics.tritsaris.eu", 
        "type": "Website"
      }
    ], 
    "doi": "10.24435/materialscloud:2020.0050/v1", 
    "conceptrecid": "388", 
    "publication_date": "May 04, 2020, 00:00:00", 
    "edited_by": 13, 
    "_oai": {
      "id": "oai:materialscloud.org:389"
    }, 
    "contributors": [
      {
        "affiliations": [
          "John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "email": "gtritsaris@seas.harvard.edu", 
        "familyname": "Tritsaris", 
        "givennames": "Georgios A."
      }, 
      {
        "affiliations": [
          "Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Carr", 
        "givennames": "Stephen"
      }, 
      {
        "affiliations": [
          "Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Zhu", 
        "givennames": "Ziyan"
      }, 
      {
        "affiliations": [
          "John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Xie", 
        "givennames": "Yiqi"
      }, 
      {
        "affiliations": [
          "Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Torrisi", 
        "givennames": "Steven B."
      }, 
      {
        "affiliations": [
          "Department of Physics, Nanjing University, Nanjing, 210093, China"
        ], 
        "familyname": "Tang", 
        "givennames": "Jing"
      }, 
      {
        "affiliations": [
          "John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Mattheakis", 
        "givennames": "Marios"
      }, 
      {
        "affiliations": [
          "Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "familyname": "Larson", 
        "givennames": "Daniel"
      }, 
      {
        "affiliations": [
          "Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA"
        ], 
        "email": "kaxiras@physics.harvard.edu", 
        "familyname": "Kaxiras", 
        "givennames": "Efthimios"
      }
    ], 
    "owner": 13, 
    "license_addendum": "", 
    "mcid": "2020.0050/v1", 
    "_files": [
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        "size": 1002, 
        "checksum": "md5:029858f6c241a93647a7068f59beb6db", 
        "description": "Short description of content.", 
        "key": "README.txt"
      }, 
      {
        "size": 412942543, 
        "checksum": "md5:86495c20525156c99e8761027fcb6cc6", 
        "description": "Tight binding band structures of twisted multi-layer graphene superlattices.", 
        "key": "BandStructures.zip"
      }
    ], 
    "id": "389", 
    "status": "published"
  }, 
  "revision": 3, 
  "updated": "2020-06-23T21:41:37.353338+00:00", 
  "created": "2020-05-12T13:54:00.781478+00:00", 
  "id": "389"
}